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

C21H23N5O3 — CID 146012333

IUPAC4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cc3cc(NC(=O)C4NNC(C)C4C)cnc3[nH]2)ccc1C(=O)O
InChIInChI=1S/C21H23N5O3/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/h4-9,11-12,18,25-26H,1-3H3,(H,22,24)(H,23,27)(H,28,29)
InChIKeyCZMKKJXZXXZMAC-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.68
Rot. Bonds4

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

4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid (PubChem CID 146012333) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid
PubChem CID146012333
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cc3cc(NC(=O)C4NNC(C)C4C)cnc3[nH]2)ccc1C(=O)O
InChIInChI=1S/C21H23N5O3/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/h4-9,11-12,18,25-26H,1-3H3,(H,22,24)(H,23,27)(H,28,29)
InChIKeyCZMKKJXZXXZMAC-UHFFFAOYSA-N
XLogP2.68
TPSA119.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid (CID 146012333) is 4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid is Cc1cc(-c2cc3cc(NC(=O)C4NNC(C)C4C)cnc3[nH]2)ccc1C(=O)O.
What is the InChIKey of 4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid?
The InChIKey is CZMKKJXZXXZMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/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/h4-9,11-12,18,25-26H,1-3H3,(H,22,24)(H,23,27)(H,28,29).
What are the key properties of 4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid?
4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid has a molecular weight of 393.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,5-dimethylpyrazolidine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 146012333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).