N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide

C21H18Cl2FN5OS — CID 19494580

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc(Cn2cc(Cl)cn2)cs1
InChIInChI=1S/C21H18Cl2FN5OS/c1-12-20(13(2)29(27-12)9-15-3-4-17(24)6-18(15)23)26-21(30)19-5-14(11-31-19)8-28-10-16(22)7-25-28/h3-7,10-11H,8-9H2,1-2H3,(H,26,30)
InChIKeyVWSYIEGKKDQSET-UHFFFAOYSA-N
MW478.38 g/mol
LogP5.55
Rot. Bonds6

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19494580) has the molecular formula C21H18Cl2FN5OS and a molecular weight of 478.38 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19494580
Molecular FormulaC21H18Cl2FN5OS
Molecular Weight478.38 g/mol
Exact Mass477.06
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc(Cn2cc(Cl)cn2)cs1
InChIInChI=1S/C21H18Cl2FN5OS/c1-12-20(13(2)29(27-12)9-15-3-4-17(24)6-18(15)23)26-21(30)19-5-14(11-31-19)8-28-10-16(22)7-25-28/h3-7,10-11H,8-9H2,1-2H3,(H,26,30)
InChIKeyVWSYIEGKKDQSET-UHFFFAOYSA-N
XLogP5.55
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)thiophene-2-carboxamide
CID 19490712
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494890
4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 19490702
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494498
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496858
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19393963
2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504685
4-[(4-chloropyrazol-1-yl)methyl]-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 19490676
4-[(4-chloropyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19490695
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19393901
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469648

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19494580) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc(Cn2cc(Cl)cn2)cs1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is VWSYIEGKKDQSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN5OS/c1-12-20(13(2)29(27-12)9-15-3-4-17(24)6-18(15)23)26-21(30)19-5-14(11-31-19)8-28-10-16(22)7-25-28/h3-7,10-11H,8-9H2,1-2H3,(H,26,30).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 478.38 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19494580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).