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

C25H21ClFN3O4 — CID 122458012

IUPAC4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCC(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C25H21ClFN3O4/c1-13(31)29-10-9-18-21(12-29)30(24(32)22-16(14-5-6-14)3-2-4-19(22)26)28-23(18)17-8-7-15(25(33)34)11-20(17)27/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,33,34)
InChIKeyINXQTAUZPYDMLO-UHFFFAOYSA-N
MW481.91 g/mol
LogP4.51
Rot. Bonds4

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

4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 122458012) has the molecular formula C25H21ClFN3O4 and a molecular weight of 481.91 g/mol. Its IUPAC name is 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID122458012
Molecular FormulaC25H21ClFN3O4
Molecular Weight481.91 g/mol
Exact Mass481.12
IUPAC Name4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCC(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C25H21ClFN3O4/c1-13(31)29-10-9-18-21(12-29)30(24(32)22-16(14-5-6-14)3-2-4-19(22)26)28-23(18)17-8-7-15(25(33)34)11-20(17)27/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,33,34)
InChIKeyINXQTAUZPYDMLO-UHFFFAOYSA-N
XLogP4.51
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (CID 122458012) is 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is CC(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.
What is the InChIKey of 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is INXQTAUZPYDMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4/c1-13(31)29-10-9-18-21(12-29)30(24(32)22-16(14-5-6-14)3-2-4-19(22)26)28-23(18)17-8-7-15(25(33)34)11-20(17)27/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,33,34).
What are the key properties of 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 481.91 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).