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

C16H18ClN3O3 — CID 850815

IUPACmethyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate
SMILESCCCc1nn(C)c(C(=O)Nc2cccc(C(=O)OC)c2)c1Cl
InChIInChI=1S/C16H18ClN3O3/c1-4-6-12-13(17)14(20(2)19-12)15(21)18-11-8-5-7-10(9-11)16(22)23-3/h5,7-9H,4,6H2,1-3H3,(H,18,21)
InChIKeyQJYHDPIEPFITMK-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.06
Rot. Bonds5

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

methyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate (PubChem CID 850815) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is methyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate
PubChem CID850815
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Namemethyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate
SMILESCCCc1nn(C)c(C(=O)Nc2cccc(C(=O)OC)c2)c1Cl
InChIInChI=1S/C16H18ClN3O3/c1-4-6-12-13(17)14(20(2)19-12)15(21)18-11-8-5-7-10(9-11)16(22)23-3/h5,7-9H,4,6H2,1-3H3,(H,18,21)
InChIKeyQJYHDPIEPFITMK-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 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate
CID 850812
4-chloro-1-methyl-3-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
CID 850813
4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide
CID 985907
methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109361689
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[(5-chloropyrazine-2-carbonyl)amino]benzoate
CID 103817046
methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
CID 43346811
methyl 3-(pyrimidine-4-carbonylamino)benzoate
CID 110699213
methyl 4-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17230817
methyl 3-[(2-ethylbenzoyl)amino]benzoate
CID 81497347
methyl 3-[(6-oxo-1H-pyridazine-3-carbonyl)amino]benzoate
CID 43404072
4-chloro-N-(3-fluorophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 4615060

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate (CID 850815) is methyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate is CCCc1nn(C)c(C(=O)Nc2cccc(C(=O)OC)c2)c1Cl.
What is the InChIKey of methyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate?
The InChIKey is QJYHDPIEPFITMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-4-6-12-13(17)14(20(2)19-12)15(21)18-11-8-5-7-10(9-11)16(22)23-3/h5,7-9H,4,6H2,1-3H3,(H,18,21).
What are the key properties of methyl 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate?
methyl 3-[(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 3-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 850815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).