2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid

C17H10ClF7N4O2 — CID 138523674

IUPAC2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
SMILESCn1c(-n2cc(-c3cnc(Cl)c(C(=O)O)c3)cn2)ccc1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H10ClF7N4O2/c1-28-11(15(19,16(20,21)22)17(23,24)25)2-3-12(28)29-7-9(6-27-29)8-4-10(14(30)31)13(18)26-5-8/h2-7H,1H3,(H,30,31)
InChIKeyJJJFWFINXUZPPL-UHFFFAOYSA-N
MW470.73 g/mol
LogP4.91
Rot. Bonds4

About 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid

2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 138523674) has the molecular formula C17H10ClF7N4O2 and a molecular weight of 470.73 g/mol. Its IUPAC name is 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
PubChem CID138523674
Molecular FormulaC17H10ClF7N4O2
Molecular Weight470.73 g/mol
Exact Mass470.04
IUPAC Name2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
SMILESCn1c(-n2cc(-c3cnc(Cl)c(C(=O)O)c3)cn2)ccc1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H10ClF7N4O2/c1-28-11(15(19,16(20,21)22)17(23,24)25)2-3-12(28)29-7-9(6-27-29)8-4-10(14(30)31)13(18)26-5-8/h2-7H,1H3,(H,30,31)
InChIKeyJJJFWFINXUZPPL-UHFFFAOYSA-N
XLogP4.91
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.73
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-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

5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoic acid
CID 138523660
2-chloro-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 53224310
2-chloro-5-(4-hydroxyphenyl)pyridine-3-carboxylic acid
CID 53222587
2-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224344
5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride
CID 175409938
2-chloro-5-(4-fluoro-3-methylphenyl)pyridine-3-carboxylic acid
CID 53222875
2-chloro-5-[4-methoxy-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224514
2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[di(propan-2-yl)carbamoyl]pyridine-3-carboxamide
CID 175572614
5-(4-bromophenyl)-2-chloropyridine-3-carboxylic acid
CID 117222130
2-chloro-5-(3-methylphenyl)pyridine-3-carboxylic acid
CID 53222523
2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 171476064
benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate
CID 175572612

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid (CID 138523674) is 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid is Cn1c(-n2cc(-c3cnc(Cl)c(C(=O)O)c3)cn2)ccc1C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid?
The InChIKey is JJJFWFINXUZPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF7N4O2/c1-28-11(15(19,16(20,21)22)17(23,24)25)2-3-12(28)29-7-9(6-27-29)8-4-10(14(30)31)13(18)26-5-8/h2-7H,1H3,(H,30,31).
What are the key properties of 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid?
2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 470.73 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrol-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 138523674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).