4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C24H21ClFN3O3 — CID 122458034

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCN1CCCc2c1c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(Cl)cccc1C1CC1
InChIInChI=1S/C24H21ClFN3O3/c1-28-11-3-6-19-22(28)21(16-10-9-14(24(31)32)12-18(16)26)27-29(19)23(30)20-15(13-7-8-13)4-2-5-17(20)25/h2,4-5,9-10,12-13H,3,6-8,11H2,1H3,(H,31,32)
InChIKeyBWARHINCSJGRPY-UHFFFAOYSA-N
MW453.90 g/mol
LogP4.99
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 122458034) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID122458034
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCN1CCCc2c1c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(Cl)cccc1C1CC1
InChIInChI=1S/C24H21ClFN3O3/c1-28-11-3-6-19-22(28)21(16-10-9-14(24(31)32)12-18(16)26)27-29(19)23(30)20-15(13-7-8-13)4-2-5-17(20)25/h2,4-5,9-10,12-13H,3,6-8,11H2,1H3,(H,31,32)
InChIKeyBWARHINCSJGRPY-UHFFFAOYSA-N
XLogP4.99
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 122458034) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is CN1CCCc2c1c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(Cl)cccc1C1CC1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is BWARHINCSJGRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-28-11-3-6-19-22(28)21(16-10-9-14(24(31)32)12-18(16)26)27-29(19)23(30)20-15(13-7-8-13)4-2-5-17(20)25/h2,4-5,9-10,12-13H,3,6-8,11H2,1H3,(H,31,32).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 453.90 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).