4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid

C9H8ClN3O2 — CID 114605979

IUPAC4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid
SMILESCn1cc(-n2cc(Cl)cc2C(=O)O)cn1
InChIInChI=1S/C9H8ClN3O2/c1-12-5-7(3-11-12)13-4-6(10)2-8(13)9(14)15/h2-5H,1H3,(H,14,15)
InChIKeyYVTAMKFBNKLHOB-UHFFFAOYSA-N
MW225.64 g/mol
LogP1.56
Rot. Bonds2

About 4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid

4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid (PubChem CID 114605979) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is 4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid
PubChem CID114605979
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Name4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid
SMILESCn1cc(-n2cc(Cl)cc2C(=O)O)cn1
InChIInChI=1S/C9H8ClN3O2/c1-12-5-7(3-11-12)13-4-6(10)2-8(13)9(14)15/h2-5H,1H3,(H,14,15)
InChIKeyYVTAMKFBNKLHOB-UHFFFAOYSA-N
XLogP1.56
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(methylamino)-1-(1-methylpyrazol-4-yl)pyridin-2-one
CID 155007666
4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
CID 114603225
4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid
CID 114603577
4-chloro-1-(3-chloro-5-fluorophenyl)pyrrole-2-carboxylic acid
CID 107370137
1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid
CID 107577317
1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606015
1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
4-chloro-1-(2-chlorophenyl)pyrrole-2-carboxylic acid
CID 114603238
4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 114603671
4-chloro-1-(2-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603655
1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606233
4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid
CID 114603586

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid (CID 114605979) is 4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid is Cn1cc(-n2cc(Cl)cc2C(=O)O)cn1.
What is the InChIKey of 4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid?
The InChIKey is YVTAMKFBNKLHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-12-5-7(3-11-12)13-4-6(10)2-8(13)9(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid?
4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid has a molecular weight of 225.64 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).