methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate

C19H18ClN3O3S — CID 55413297

IUPACmethyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl
InChIInChI=1S/C19H18ClN3O3S/c1-11-4-6-13(7-5-11)10-23-17(20)15(12(2)22-23)18(24)21-14-8-9-27-16(14)19(25)26-3/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyQDNZAGLZBIFHQR-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.30
Rot. Bonds5

About methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 55413297) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID55413297
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Namemethyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl
InChIInChI=1S/C19H18ClN3O3S/c1-11-4-6-13(7-5-11)10-23-17(20)15(12(2)22-23)18(24)21-14-8-9-27-16(14)19(25)26-3/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyQDNZAGLZBIFHQR-UHFFFAOYSA-N
XLogP4.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-3-carboxylate
CID 55811820
5-chloro-N-(5-chloro-2-hydroxyphenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 56581250
methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 46514721
5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 4786773
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
N-(4-acetyl-1,3-thiazol-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55435522
N-(4-acetamido-3-methylphenyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 46550260
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 4783599
5-chloro-N-[4-(difluoromethoxy)phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26246271
5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967
5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9116652
5-chloro-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 46551079

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate (CID 55413297) is methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl.
What is the InChIKey of methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is QDNZAGLZBIFHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-11-4-6-13(7-5-11)10-23-17(20)15(12(2)22-23)18(24)21-14-8-9-27-16(14)19(25)26-3/h4-9H,10H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 403.89 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55413297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).