[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride

C78H78Cl2F6N8O23 — CID 158796648

IUPAC[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride
SMILESCOC(=O)C(C(C)=O)c1ccc(N)cc1F.COC(=O)C(C(C)=O)c1ccc(NC(=O)Oc2ccccc2)cc1F.COC(=O)C(C(C)=O)c1ccc([N+](=O)[O-])cc1F.COC(=O)CC(=O)OC.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.Cl.O=C(Nc1ccc(C(CO)CO)c(F)c1)Oc1ccccc1.O=[N+]([O-])c1ccc(F)c(F)c1
InChIInChI=1S/C18H16FNO5.C16H16FNO4.C11H12ClN3.C11H10FNO5.C11H12FNO3.C6H3F2NO2.C5H8O4.ClH/c1-11(21)16(17(22)24-2)14-9-8-12(10-15(14)19)20-18(23)25-13-6-4-3-5-7-13;17-15-8-12(6-7-14(15)11(9-19)10-20)18-16(21)22-13-4-2-1-3-5-13;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-6(14)10(11(15)18-2)8-4-3-7(13(16)17)5-9(8)12;1-6(14)10(11(15)16-2)8-4-3-7(13)5-9(8)12;7-5-2-1-4(9(10)11)3-6(5)8;1-8-4(6)3-5(7)9-2;/h3-10,16H,1-2H3,(H,20,23);1-8,11,19-20H,9-10H2,(H,18,21);2-6H,7,13H2,1H3;3-5,10H,1-2H3;3-5,10H,13H2,1-2H3;1-3H;3H2,1-2H3;1H
InChIKeyWYKCNLJUEASJOL-UHFFFAOYSA-N
MW1680.41 g/mol
LogP12.93
Rot. Bonds22

About [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride

[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride (PubChem CID 158796648) has the molecular formula C78H78Cl2F6N8O23 and a molecular weight of 1680.41 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride
PubChem CID158796648
Molecular FormulaC78H78Cl2F6N8O23
Molecular Weight1680.41 g/mol
Exact Mass1678.45
IUPAC Name[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride
SMILESCOC(=O)C(C(C)=O)c1ccc(N)cc1F.COC(=O)C(C(C)=O)c1ccc(NC(=O)Oc2ccccc2)cc1F.COC(=O)C(C(C)=O)c1ccc([N+](=O)[O-])cc1F.COC(=O)CC(=O)OC.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.Cl.O=C(Nc1ccc(C(CO)CO)c(F)c1)Oc1ccccc1.O=[N+]([O-])c1ccc(F)c(F)c1
InChIInChI=1S/C18H16FNO5.C16H16FNO4.C11H12ClN3.C11H10FNO5.C11H12FNO3.C6H3F2NO2.C5H8O4.ClH/c1-11(21)16(17(22)24-2)14-9-8-12(10-15(14)19)20-18(23)25-13-6-4-3-5-7-13;17-15-8-12(6-7-14(15)11(9-19)10-20)18-16(21)22-13-4-2-1-3-5-13;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-6(14)10(11(15)18-2)8-4-3-7(13(16)17)5-9(8)12;1-6(14)10(11(15)16-2)8-4-3-7(13)5-9(8)12;7-5-2-1-4(9(10)11)3-6(5)8;1-8-4(6)3-5(7)9-2;/h3-10,16H,1-2H3,(H,20,23);1-8,11,19-20H,9-10H2,(H,18,21);2-6H,7,13H2,1H3;3-5,10H,1-2H3;3-5,10H,13H2,1-2H3;1-3H;3H2,1-2H3;1H
InChIKeyWYKCNLJUEASJOL-UHFFFAOYSA-N
XLogP12.93
TPSA455.97 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001680.41
LogP ≤ 512.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride?
The IUPAC name of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride (CID 158796648) is [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride.
What is the SMILES notation for [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride?
The canonical SMILES for [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride is COC(=O)C(C(C)=O)c1ccc(N)cc1F.COC(=O)C(C(C)=O)c1ccc(NC(=O)Oc2ccccc2)cc1F.COC(=O)C(C(C)=O)c1ccc([N+](=O)[O-])cc1F.COC(=O)CC(=O)OC.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.Cl.O=C(Nc1ccc(C(CO)CO)c(F)c1)Oc1ccccc1.O=[N+]([O-])c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride?
The InChIKey is WYKCNLJUEASJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5.C16H16FNO4.C11H12ClN3.C11H10FNO5.C11H12FNO3.C6H3F2NO2.C5H8O4.ClH/c1-11(21)16(17(22)24-2)14-9-8-12(10-15(14)19)20-18(23)25-13-6-4-3-5-7-13;17-15-8-12(6-7-14(15)11(9-19)10-20)18-16(21)22-13-4-2-1-3-5-13;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-6(14)10(11(15)18-2)8-4-3-7(13(16)17)5-9(8)12;1-6(14)10(11(15)16-2)8-4-3-7(13)5-9(8)12;7-5-2-1-4(9(10)11)3-6(5)8;1-8-4(6)3-5(7)9-2;/h3-10,16H,1-2H3,(H,20,23);1-8,11,19-20H,9-10H2,(H,18,21);2-6H,7,13H2,1H3;3-5,10H,1-2H3;3-5,10H,13H2,1-2H3;1-3H;3H2,1-2H3;1H.
What are the key properties of [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride?
[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride has a molecular weight of 1680.41 g/mol, XLogP of 12.93, 22 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1,2-difluoro-4-nitrobenzene;dimethyl propanedioate;methyl 2-(4-amino-2-fluorophenyl)-3-oxobutanoate;methyl 2-(2-fluoro-4-nitrophenyl)-3-oxobutanoate;methyl 2-[2-fluoro-4-(phenoxycarbonylamino)phenyl]-3-oxobutanoate;phenyl N-[4-(1,3-dihydroxypropan-2-yl)-3-fluorophenyl]carbamate;hydrochloride is sourced from PubChem (CID 158796648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).