methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate

C16H18ClN3O3 — CID 850812

IUPACmethyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate
SMILESCCCc1nn(C)c(C(=O)Nc2ccc(C(=O)OC)cc2)c1Cl
InChIInChI=1S/C16H18ClN3O3/c1-4-5-12-13(17)14(20(2)19-12)15(21)18-11-8-6-10(7-9-11)16(22)23-3/h6-9H,4-5H2,1-3H3,(H,18,21)
InChIKeyJPVYSHGGZSVAQS-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.06
Rot. Bonds5

About methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate

methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate (PubChem CID 850812) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate
PubChem CID850812
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Namemethyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate
SMILESCCCc1nn(C)c(C(=O)Nc2ccc(C(=O)OC)cc2)c1Cl
InChIInChI=1S/C16H18ClN3O3/c1-4-5-12-13(17)14(20(2)19-12)15(21)18-11-8-6-10(7-9-11)16(22)23-3/h6-9H,4-5H2,1-3H3,(H,18,21)
InChIKeyJPVYSHGGZSVAQS-UHFFFAOYSA-N
XLogP3.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate
CID 850815
4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide
CID 985907
4-chloro-1-methyl-3-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
CID 850813
N-(4-acetylphenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 19476903
ethyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzoate
CID 973643
methyl 4-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoate
CID 110681771
methyl 4-[(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)amino]benzoate
CID 136849882
methyl 4-[[5-(pentylamino)pyridine-2-carbonyl]amino]benzoate
CID 109195883
methyl 4-[(2,6-dichloropyridine-4-carbonyl)amino]benzoate
CID 26098317
methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1426173
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
methyl 4-[[4-(diethylcarbamoyl)benzoyl]amino]benzoate
CID 109048429

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate (CID 850812) is methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate is CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)OC)cc2)c1Cl.
What is the InChIKey of methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate?
The InChIKey is JPVYSHGGZSVAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-4-5-12-13(17)14(20(2)19-12)15(21)18-11-8-6-10(7-9-11)16(22)23-3/h6-9H,4-5H2,1-3H3,(H,18,21).
What are the key properties of methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate?
methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate has a molecular weight of 335.79 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 850812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).