methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate

C17H15ClN4O3 — CID 34163624

IUPACmethyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cnn(C)c2-n2cccc2)ccc1Cl
InChIInChI=1S/C17H15ClN4O3/c1-21-16(22-7-3-4-8-22)13(10-19-21)15(23)20-11-5-6-14(18)12(9-11)17(24)25-2/h3-10H,1-2H3,(H,20,23)
InChIKeyRCRHIMJNAINVAK-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate

methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate (PubChem CID 34163624) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
PubChem CID34163624
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Namemethyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cnn(C)c2-n2cccc2)ccc1Cl
InChIInChI=1S/C17H15ClN4O3/c1-21-16(22-7-3-4-8-22)13(10-19-21)15(23)20-11-5-6-14(18)12(9-11)17(24)25-2/h3-10H,1-2H3,(H,20,23)
InChIKeyRCRHIMJNAINVAK-UHFFFAOYSA-N
XLogP2.90
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38024054
N-(3-methoxyphenyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 2809038
N-(4-bromo-3-methylphenyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38005588
N-(4-acetylphenyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51053385
1-methyl-N-(3-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 33159734
methyl 2-chloro-5-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 34160976
1-methyl-5-pyrrol-1-yl-N-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxamide
CID 38136593
methyl 2-chloro-5-[[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]benzoate
CID 38239464
1-methyl-N-(1-methylpyrazol-3-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38105120
methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate
CID 134003458
methyl 2-chloro-5-[(2-iodobenzoyl)amino]benzoate
CID 1312112
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55674420

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate (CID 34163624) is methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)c2cnn(C)c2-n2cccc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
The InChIKey is RCRHIMJNAINVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-21-16(22-7-3-4-8-22)13(10-19-21)15(23)20-11-5-6-14(18)12(9-11)17(24)25-2/h3-10H,1-2H3,(H,20,23).
What are the key properties of methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate has a molecular weight of 358.79 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 34163624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).