1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid

C17H13N5O4 — CID 168549355

IUPAC1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C17H13N5O4/c1-26-17(25)15-14(19)10(8-18)9-21(15)12-4-2-3-5-13(12)22-7-6-11(20-22)16(23)24/h2-7,9H,19H2,1H3,(H,23,24)
InChIKeyDTENMABJCVZZHY-UHFFFAOYSA-N
MW351.32 g/mol
LogP1.60
Rot. Bonds4

About 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid

1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 168549355) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid
PubChem CID168549355
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C17H13N5O4/c1-26-17(25)15-14(19)10(8-18)9-21(15)12-4-2-3-5-13(12)22-7-6-11(20-22)16(23)24/h2-7,9H,19H2,1H3,(H,23,24)
InChIKeyDTENMABJCVZZHY-UHFFFAOYSA-N
XLogP1.60
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate
CID 168548817
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate
CID 168550163
methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
CID 168546707
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid (CID 168549355) is 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1-n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is DTENMABJCVZZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c1-26-17(25)15-14(19)10(8-18)9-21(15)12-4-2-3-5-13(12)22-7-6-11(20-22)16(23)24/h2-7,9H,19H2,1H3,(H,23,24).
What are the key properties of 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid?
1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 351.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 168549355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).