1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid

C18H17FN4O6 — CID 168562839

IUPAC1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid
SMILESCOC(=O)C1=C(Nc2ccc(-n3ccc(C(=O)O)n3)c(F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C18H17FN4O6/c1-29-18(28)11-9-22(6-7-24)16(25)15(11)20-10-2-3-14(12(19)8-10)23-5-4-13(21-23)17(26)27/h2-5,8,20,24H,6-7,9H2,1H3,(H,26,27)
InChIKeyUKKHRXXVZATVFK-UHFFFAOYSA-N
MW404.35 g/mol
LogP0.38
Rot. Bonds7

About 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid

1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid (PubChem CID 168562839) has the molecular formula C18H17FN4O6 and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid
PubChem CID168562839
Molecular FormulaC18H17FN4O6
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid
SMILESCOC(=O)C1=C(Nc2ccc(-n3ccc(C(=O)O)n3)c(F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C18H17FN4O6/c1-29-18(28)11-9-22(6-7-24)16(25)15(11)20-10-2-3-14(12(19)8-10)23-5-4-13(21-23)17(26)27/h2-5,8,20,24H,6-7,9H2,1H3,(H,26,27)
InChIKeyUKKHRXXVZATVFK-UHFFFAOYSA-N
XLogP0.38
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561727
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 4-[3-fluoro-4-(3-methoxypropoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563719
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 1-(2-hydroxyethyl)-4-[3-methoxy-4-(tetrazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563762
methyl 4-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563431
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168561771
5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid
CID 168562118
methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564788

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid (CID 168562839) is 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid is COC(=O)C1=C(Nc2ccc(-n3ccc(C(=O)O)n3)c(F)c2)C(=O)N(CCO)C1.
What is the InChIKey of 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is UKKHRXXVZATVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O6/c1-29-18(28)11-9-22(6-7-24)16(25)15(11)20-10-2-3-14(12(19)8-10)23-5-4-13(21-23)17(26)27/h2-5,8,20,24H,6-7,9H2,1H3,(H,26,27).
What are the key properties of 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid?
1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 404.35 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 168562839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).