N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

C22H17ClF2N4O — CID 45482278

IUPACN-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIInChI=1S/C22H17ClF2N4O/c1-14-20(21(30)26-13-15-4-6-16(23)7-5-15)27-29(22(14)28-10-2-3-11-28)19-9-8-17(24)12-18(19)25/h2-12H,13H2,1H3,(H,26,30)
InChIKeyDGESZTOAFNIFQP-UHFFFAOYSA-N
MW426.85 g/mol
LogP4.83
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 45482278) has the molecular formula C22H17ClF2N4O and a molecular weight of 426.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID45482278
Molecular FormulaC22H17ClF2N4O
Molecular Weight426.85 g/mol
Exact Mass426.11
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIInChI=1S/C22H17ClF2N4O/c1-14-20(21(30)26-13-15-4-6-16(23)7-5-15)27-29(22(14)28-10-2-3-11-28)19-9-8-17(24)12-18(19)25/h2-12H,13H2,1H3,(H,26,30)
InChIKeyDGESZTOAFNIFQP-UHFFFAOYSA-N
XLogP4.83
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768473
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10647621
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10718220
2-(4-chlorophenyl)-5-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 46188603
4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768457
1-(4-chlorophenyl)-N-cyclohexyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768459
1-(4-chlorophenyl)-4-methyl-N-(piperidin-1-yl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768460
1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768461
1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768465
1-(2,4-dichlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768466
N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768467
1-(2,4-dichlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24768469

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 45482278) is N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is DGESZTOAFNIFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O/c1-14-20(21(30)26-13-15-4-6-16(23)7-5-15)27-29(22(14)28-10-2-3-11-28)19-9-8-17(24)12-18(19)25/h2-12H,13H2,1H3,(H,26,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 426.85 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 45482278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).