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

C27H24ClN5OS — CID 19494666

IUPAC4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
SMILESCc1nn(Cc2csc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2)c(C)c1Cl
InChIInChI=1S/C27H24ClN5OS/c1-18-25(28)19(2)32(30-18)15-20-13-24(35-17-20)27(34)29-14-22-16-33(23-11-7-4-8-12-23)31-26(22)21-9-5-3-6-10-21/h3-13,16-17H,14-15H2,1-2H3,(H,29,34)
InChIKeyPMMMBNGIFPYUOS-UHFFFAOYSA-N
MW502.04 g/mol
LogP6.05
Rot. Bonds7

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

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide (PubChem CID 19494666) has the molecular formula C27H24ClN5OS and a molecular weight of 502.04 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
PubChem CID19494666
Molecular FormulaC27H24ClN5OS
Molecular Weight502.04 g/mol
Exact Mass501.14
IUPAC Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
SMILESCc1nn(Cc2csc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2)c(C)c1Cl
InChIInChI=1S/C27H24ClN5OS/c1-18-25(28)19(2)32(30-18)15-20-13-24(35-17-20)27(34)29-14-22-16-33(23-11-7-4-8-12-23)31-26(22)21-9-5-3-6-10-21/h3-13,16-17H,14-15H2,1-2H3,(H,29,34)
InChIKeyPMMMBNGIFPYUOS-UHFFFAOYSA-N
XLogP6.05
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290273
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19288852
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325036
4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19288857
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279614
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19491036
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281407
2-(4-chloro-5-methylpyrazol-1-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
CID 19520601
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19288805
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-5-methylthiophene-2-carboxamide
CID 26117322
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)phenyl]thiophene-2-carboxamide
CID 19494713

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide (CID 19494666) is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide is Cc1nn(Cc2csc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2)c(C)c1Cl.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
The InChIKey is PMMMBNGIFPYUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5OS/c1-18-25(28)19(2)32(30-18)15-20-13-24(35-17-20)27(34)29-14-22-16-33(23-11-7-4-8-12-23)31-26(22)21-9-5-3-6-10-21/h3-13,16-17H,14-15H2,1-2H3,(H,29,34).
What are the key properties of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide?
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide has a molecular weight of 502.04 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19494666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).