N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide

C25H23ClF2N4O — CID 44517703

IUPACN-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIInChI=1S/C25H23ClF2N4O/c1-15-4-5-16(2)31(15)25-17(3)23(30-32(25)22-11-10-20(27)14-21(22)28)24(33)29-13-12-18-6-8-19(26)9-7-18/h4-11,14H,12-13H2,1-3H3,(H,29,33)
InChIKeyZOLQPCWWRNXSAE-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.49
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide (PubChem CID 44517703) has the molecular formula C25H23ClF2N4O and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
PubChem CID44517703
Molecular FormulaC25H23ClF2N4O
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIInChI=1S/C25H23ClF2N4O/c1-15-4-5-16(2)31(15)25-17(3)23(30-32(25)22-11-10-20(27)14-21(22)28)24(33)29-13-12-18-6-8-19(26)9-7-18/h4-11,14H,12-13H2,1-3H3,(H,29,33)
InChIKeyZOLQPCWWRNXSAE-UHFFFAOYSA-N
XLogP5.49
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide (CID 44517703) is N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The InChIKey is ZOLQPCWWRNXSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O/c1-15-4-5-16(2)31(15)25-17(3)23(30-32(25)22-11-10-20(27)14-21(22)28)24(33)29-13-12-18-6-8-19(26)9-7-18/h4-11,14H,12-13H2,1-3H3,(H,29,33).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide has a molecular weight of 468.94 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44517703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).