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

C21H15ClF2N4O — CID 45482277

IUPACN-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIInChI=1S/C21H15ClF2N4O/c1-13-19(20(29)25-16-7-4-14(22)5-8-16)26-28(21(13)27-10-2-3-11-27)18-9-6-15(23)12-17(18)24/h2-12H,1H3,(H,25,29)
InChIKeyIICJGABWSSVDPO-UHFFFAOYSA-N
MW412.83 g/mol
LogP5.16
Rot. Bonds4

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

N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 45482277) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID45482277
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIInChI=1S/C21H15ClF2N4O/c1-13-19(20(29)25-16-7-4-14(22)5-8-16)26-28(21(13)27-10-2-3-11-27)18-9-6-15(23)12-17(18)24/h2-12H,1H3,(H,25,29)
InChIKeyIICJGABWSSVDPO-UHFFFAOYSA-N
XLogP5.16
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.83
LogP ≤ 55.16
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
2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 46188600
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
N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24768470
1-(3,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768471

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 45482277) is N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1.
What is the InChIKey of N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is IICJGABWSSVDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c1-13-19(20(29)25-16-7-4-14(22)5-8-16)26-28(21(13)27-10-2-3-11-27)18-9-6-15(23)12-17(18)24/h2-12H,1H3,(H,25,29).
What are the key properties of N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 412.83 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 45482277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).