N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C25H23ClN4O2S — CID 55572668

IUPACN-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3sc(C)c(-c4ccccc4)c3C(N)=O)c2Cl)cc1
InChIInChI=1S/C25H23ClN4O2S/c1-14-9-11-17(12-10-14)13-30-22(26)19(15(2)29-30)24(32)28-25-21(23(27)31)20(16(3)33-25)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3,(H2,27,31)(H,28,32)
InChIKeyWVGQJUYIQDDLBM-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.59
Rot. Bonds6

About N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 55572668) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID55572668
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC NameN-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3sc(C)c(-c4ccccc4)c3C(N)=O)c2Cl)cc1
InChIInChI=1S/C25H23ClN4O2S/c1-14-9-11-17(12-10-14)13-30-22(26)19(15(2)29-30)24(32)28-25-21(23(27)31)20(16(3)33-25)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3,(H2,27,31)(H,28,32)
InChIKeyWVGQJUYIQDDLBM-UHFFFAOYSA-N
XLogP5.59
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 4786773
2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 55572780
5-methyl-2-[[4-[(2-oxopiperidin-1-yl)methyl]benzoyl]amino]-4-phenylthiophene-3-carboxamide
CID 154806999
methyl 2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-3-carboxylate
CID 55811820
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
N-(2-anilino-2-oxo-1-phenylethyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55726532
5-chloro-N-(5-chloro-2-hydroxyphenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 56581250
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967
5-chloro-N-[4-(difluoromethoxy)phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26246271
N-(4-acetyl-1,3-thiazol-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55435522
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 55572668) is N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)Nc3sc(C)c(-c4ccccc4)c3C(N)=O)c2Cl)cc1.
What is the InChIKey of N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is WVGQJUYIQDDLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-14-9-11-17(12-10-14)13-30-22(26)19(15(2)29-30)24(32)28-25-21(23(27)31)20(16(3)33-25)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3,(H2,27,31)(H,28,32).
What are the key properties of N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 479.01 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55572668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).