N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine

C33H28Cl2FN5 — CID 155808841

IUPACN-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N(C)Cc2ccccc2)c1C1CC(c2ccc(F)cc2)=NN1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C33H28Cl2FN5/c1-22-32(33(39(2)21-23-9-5-3-6-10-23)41(37-22)28-11-7-4-8-12-28)31-20-30(24-13-15-27(36)16-14-24)38-40(31)29-18-25(34)17-26(35)19-29/h3-19,31H,20-21H2,1-2H3
InChIKeyXDPGQMBHQJGYIV-UHFFFAOYSA-N
MW584.53 g/mol
LogP8.62
Rot. Bonds7

About N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine

N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine (PubChem CID 155808841) has the molecular formula C33H28Cl2FN5 and a molecular weight of 584.53 g/mol. Its IUPAC name is N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine.

Molecular Properties

Compound NameN-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine
PubChem CID155808841
Molecular FormulaC33H28Cl2FN5
Molecular Weight584.53 g/mol
Exact Mass583.17
IUPAC NameN-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N(C)Cc2ccccc2)c1C1CC(c2ccc(F)cc2)=NN1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C33H28Cl2FN5/c1-22-32(33(39(2)21-23-9-5-3-6-10-23)41(37-22)28-11-7-4-8-12-28)31-20-30(24-13-15-27(36)16-14-24)38-40(31)29-18-25(34)17-26(35)19-29/h3-19,31H,20-21H2,1-2H3
InChIKeyXDPGQMBHQJGYIV-UHFFFAOYSA-N
XLogP8.62
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine?
The IUPAC name of N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine (CID 155808841) is N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine.
What is the SMILES notation for N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine?
The canonical SMILES for N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine is Cc1nn(-c2ccccc2)c(N(C)Cc2ccccc2)c1C1CC(c2ccc(F)cc2)=NN1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine?
The InChIKey is XDPGQMBHQJGYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2FN5/c1-22-32(33(39(2)21-23-9-5-3-6-10-23)41(37-22)28-11-7-4-8-12-28)31-20-30(24-13-15-27(36)16-14-24)38-40(31)29-18-25(34)17-26(35)19-29/h3-19,31H,20-21H2,1-2H3.
What are the key properties of N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine?
N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine has a molecular weight of 584.53 g/mol, XLogP of 8.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(3,5-dichlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-N,3-dimethyl-1-phenylpyrazol-5-amine is sourced from PubChem (CID 155808841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).