4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid

C21H19N5O3 — CID 90241845

IUPAC4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cc3cc(NC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)ccc1C(=O)O
InChIInChI=1S/C21H19N5O3/c1-10-6-13(4-5-16(10)21(28)29)17-8-14-7-15(9-22-19(14)24-17)23-20(27)18-11(2)12(3)25-26-18/h4-9H,1-3H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)
InChIKeyFUELBAJXYBLZHX-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.83
Rot. Bonds4

About 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid

4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid (PubChem CID 90241845) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid
PubChem CID90241845
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cc3cc(NC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)ccc1C(=O)O
InChIInChI=1S/C21H19N5O3/c1-10-6-13(4-5-16(10)21(28)29)17-8-14-7-15(9-22-19(14)24-17)23-20(27)18-11(2)12(3)25-26-18/h4-9H,1-3H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)
InChIKeyFUELBAJXYBLZHX-UHFFFAOYSA-N
XLogP3.83
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid (CID 90241845) is 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid is Cc1cc(-c2cc3cc(NC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)ccc1C(=O)O.
What is the InChIKey of 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid?
The InChIKey is FUELBAJXYBLZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-10-6-13(4-5-16(10)21(28)29)17-8-14-7-15(9-22-19(14)24-17)23-20(27)18-11(2)12(3)25-26-18/h4-9H,1-3H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29).
What are the key properties of 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid?
4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid has a molecular weight of 389.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 90241845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).