3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid

C18H13ClN4O2 — CID 140676892

IUPAC3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(=O)O
InChIInChI=1S/C18H13ClN4O2/c1-9-2-3-10(19)6-12(9)13-7-14(23-16(13)18(24)25)15-11-4-5-20-17(11)22-8-21-15/h2-8,23H,1H3,(H,24,25)(H,20,21,22)
InChIKeyIVAMJZWZOGFWKT-UHFFFAOYSA-N
MW352.78 g/mol
LogP4.28
Rot. Bonds3

About 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid

3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 140676892) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID140676892
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(=O)O
InChIInChI=1S/C18H13ClN4O2/c1-9-2-3-10(19)6-12(9)13-7-14(23-16(13)18(24)25)15-11-4-5-20-17(11)22-8-21-15/h2-8,23H,1H3,(H,24,25)(H,20,21,22)
InChIKeyIVAMJZWZOGFWKT-UHFFFAOYSA-N
XLogP4.28
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-ethylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 73055651
3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 90035164
2-(3-(4-chlorophenethyl)-1,2,4-oxadiazol-5-yl)-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine
CID 135458466
methyl 5-[(2-chloro-6-methylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 70866164
7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid
CID 89858640
methyl 5-[(2-chloro-6-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899417
US9688661, 2-(5-Chloro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxamide (compd 192)
CID 118129259
2-(3-(4-chlorophenethyl)-1,2,4-oxadiazol-5-yl)-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridine
CID 136043787
2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzoic acid
CID 127040030
US9688661, 3-(5-Chloro-2-methylphenyl)-N-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (compd 129)
CID 133081487
US9688661, 3-(5-Chloro-2-ethylphenyl)-N-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (compd 130)
CID 133081488
5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 44630705

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid (CID 140676892) is 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid is Cc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)[nH]c1C(=O)O.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is IVAMJZWZOGFWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c1-9-2-3-10(19)6-12(9)13-7-14(23-16(13)18(24)25)15-11-4-5-20-17(11)22-8-21-15/h2-8,23H,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 352.78 g/mol, XLogP of 4.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 140676892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).