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

C23H18Cl2F2N4O — CID 45482272

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIInChI=1S/C23H18Cl2F2N4O/c1-14-21(22(32)28-9-8-15-4-5-16(24)12-18(15)25)29-31(23(14)30-10-2-3-11-30)20-7-6-17(26)13-19(20)27/h2-7,10-13H,8-9H2,1H3,(H,28,32)
InChIKeyCZIITECPJJGHFF-UHFFFAOYSA-N
MW475.33 g/mol
LogP5.53
Rot. Bonds6

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

N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 45482272) has the molecular formula C23H18Cl2F2N4O and a molecular weight of 475.33 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID45482272
Molecular FormulaC23H18Cl2F2N4O
Molecular Weight475.33 g/mol
Exact Mass474.08
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIInChI=1S/C23H18Cl2F2N4O/c1-14-21(22(32)28-9-8-15-4-5-16(24)12-18(15)25)29-31(23(14)30-10-2-3-11-30)20-7-6-17(26)13-19(20)27/h2-7,10-13H,8-9H2,1H3,(H,28,32)
InChIKeyCZIITECPJJGHFF-UHFFFAOYSA-N
XLogP5.53
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.33
LogP ≤ 55.53
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
5-(2,4-dichloro-5-(pyridin-2-yl)benzamido)-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide
CID 118497137
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide
CID 57396206
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)-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
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)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768472

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 45482272) is N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1cccc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is CZIITECPJJGHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F2N4O/c1-14-21(22(32)28-9-8-15-4-5-16(24)12-18(15)25)29-31(23(14)30-10-2-3-11-30)20-7-6-17(26)13-19(20)27/h2-7,10-13H,8-9H2,1H3,(H,28,32).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 475.33 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 45482272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).