3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate

C89H78BClF14N12O7 — CID 159965983

IUPAC3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate
SMILESCC(C)(C)[C@@H](N)c1cn(-c2cc(F)ccc2F)nc1Cc1ccccc1.CN(C)/C=C/C(=O)c1ccccc1.COC(=O)/C(Cl)=N/Cc1ccccc1.COC(=O)c1cn(-c2cc(F)ccc2F)nc1C(=O)c1ccccc1.F[B-](F)(F)F.N#[N+]c1cc(F)ccc1F.Nc1cc(F)ccc1F.O=Cc1cn(-c2cc(F)ccc2F)nc1Cc1ccccc1
InChIInChI=1S/C21H23F2N3.C18H12F2N2O3.C17H12F2N2O.C11H13NO.C10H10ClNO2.C6H3F2N2.C6H5F2N.BF4/c1-21(2,3)20(24)16-13-26(19-12-15(22)9-10-17(19)23)25-18(16)11-14-7-5-4-6-8-14;1-25-18(24)13-10-22(15-9-12(19)7-8-14(15)20)21-16(13)17(23)11-5-3-2-4-6-11;18-14-6-7-15(19)17(9-14)21-10-13(11-22)16(20-21)8-12-4-2-1-3-5-12;1-12(2)9-8-11(13)10-6-4-3-5-7-10;1-14-10(13)9(11)12-7-8-5-3-2-4-6-8;7-4-1-2-5(8)6(3-4)10-9;7-4-1-2-5(8)6(9)3-4;2-1(3,4)5/h4-10,12-13,20H,11,24H2,1-3H3;2-10H,1H3;1-7,9-11H,8H2;3-9H,1-2H3;2-6H,7H2,1H3;1-3H;1-3H,9H2;/q;;;;;+1;;-1/b;;;9-8+;12-9-;;;/t20-;;;;;;;/m0......./s1
InChIKeyODXZPGXNLMWZQC-WKGMZBACSA-N
MW1739.92 g/mol
LogP20.75
Rot. Bonds18

About 3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate

3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate (PubChem CID 159965983) has the molecular formula C89H78BClF14N12O7 and a molecular weight of 1739.92 g/mol. Its IUPAC name is 3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate.

Molecular Properties

Compound Name3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate
PubChem CID159965983
Molecular FormulaC89H78BClF14N12O7
Molecular Weight1739.92 g/mol
Exact Mass1738.57
IUPAC Name3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate
SMILESCC(C)(C)[C@@H](N)c1cn(-c2cc(F)ccc2F)nc1Cc1ccccc1.CN(C)/C=C/C(=O)c1ccccc1.COC(=O)/C(Cl)=N/Cc1ccccc1.COC(=O)c1cn(-c2cc(F)ccc2F)nc1C(=O)c1ccccc1.F[B-](F)(F)F.N#[N+]c1cc(F)ccc1F.Nc1cc(F)ccc1F.O=Cc1cn(-c2cc(F)ccc2F)nc1Cc1ccccc1
InChIInChI=1S/C21H23F2N3.C18H12F2N2O3.C17H12F2N2O.C11H13NO.C10H10ClNO2.C6H3F2N2.C6H5F2N.BF4/c1-21(2,3)20(24)16-13-26(19-12-15(22)9-10-17(19)23)25-18(16)11-14-7-5-4-6-8-14;1-25-18(24)13-10-22(15-9-12(19)7-8-14(15)20)21-16(13)17(23)11-5-3-2-4-6-11;18-14-6-7-15(19)17(9-14)21-10-13(11-22)16(20-21)8-12-4-2-1-3-5-12;1-12(2)9-8-11(13)10-6-4-3-5-7-10;1-14-10(13)9(11)12-7-8-5-3-2-4-6-8;7-4-1-2-5(8)6(3-4)10-9;7-4-1-2-5(8)6(9)3-4;2-1(3,4)5/h4-10,12-13,20H,11,24H2,1-3H3;2-10H,1H3;1-7,9-11H,8H2;3-9H,1-2H3;2-6H,7H2,1H3;1-3H;1-3H,9H2;/q;;;;;+1;;-1/b;;;9-8+;12-9-;;;/t20-;;;;;;;/m0......./s1
InChIKeyODXZPGXNLMWZQC-WKGMZBACSA-N
XLogP20.75
TPSA253.06 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001739.92
LogP ≤ 520.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate?
The IUPAC name of 3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate (CID 159965983) is 3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate.
What is the SMILES notation for 3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate?
The canonical SMILES for 3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate is CC(C)(C)[C@@H](N)c1cn(-c2cc(F)ccc2F)nc1Cc1ccccc1.CN(C)/C=C/C(=O)c1ccccc1.COC(=O)/C(Cl)=N/Cc1ccccc1.COC(=O)c1cn(-c2cc(F)ccc2F)nc1C(=O)c1ccccc1.F[B-](F)(F)F.N#[N+]c1cc(F)ccc1F.Nc1cc(F)ccc1F.O=Cc1cn(-c2cc(F)ccc2F)nc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate?
The InChIKey is ODXZPGXNLMWZQC-WKGMZBACSA-N. The full InChI is InChI=1S/C21H23F2N3.C18H12F2N2O3.C17H12F2N2O.C11H13NO.C10H10ClNO2.C6H3F2N2.C6H5F2N.BF4/c1-21(2,3)20(24)16-13-26(19-12-15(22)9-10-17(19)23)25-18(16)11-14-7-5-4-6-8-14;1-25-18(24)13-10-22(15-9-12(19)7-8-14(15)20)21-16(13)17(23)11-5-3-2-4-6-11;18-14-6-7-15(19)17(9-14)21-10-13(11-22)16(20-21)8-12-4-2-1-3-5-12;1-12(2)9-8-11(13)10-6-4-3-5-7-10;1-14-10(13)9(11)12-7-8-5-3-2-4-6-8;7-4-1-2-5(8)6(3-4)10-9;7-4-1-2-5(8)6(9)3-4;2-1(3,4)5/h4-10,12-13,20H,11,24H2,1-3H3;2-10H,1H3;1-7,9-11H,8H2;3-9H,1-2H3;2-6H,7H2,1H3;1-3H;1-3H,9H2;/q;;;;;+1;;-1/b;;;9-8+;12-9-;;;/t20-;;;;;;;/m0......./s1.
What are the key properties of 3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate?
3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate has a molecular weight of 1739.92 g/mol, XLogP of 20.75, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2,5-difluorophenyl)pyrazole-4-carbaldehyde;(1R)-1-[3-benzyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-2,2-dimethylpropan-1-amine;2,5-difluoroaniline;2,5-difluorobenzenediazonium;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 3-benzoyl-1-(2,5-difluorophenyl)pyrazole-4-carboxylate;methyl 2-benzylimino-2-chloroacetate;tetrafluoroborate is sourced from PubChem (CID 159965983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).