4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid

C23H14ClF2N3O3 — CID 73295937

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccnc23)c(F)c1
InChIInChI=1S/C23H14ClF2N3O3/c24-14-4-1-3-13(11-6-7-11)18(14)22(30)29-17-5-2-8-27-20(17)21(28-29)19-15(25)9-12(23(31)32)10-16(19)26/h1-5,8-11H,6-7H2,(H,31,32)
InChIKeyAMQKIZZEIKBRFO-UHFFFAOYSA-N
MW453.83 g/mol
LogP5.29
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid (PubChem CID 73295937) has the molecular formula C23H14ClF2N3O3 and a molecular weight of 453.83 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid
PubChem CID73295937
Molecular FormulaC23H14ClF2N3O3
Molecular Weight453.83 g/mol
Exact Mass453.07
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccnc23)c(F)c1
InChIInChI=1S/C23H14ClF2N3O3/c24-14-4-1-3-13(11-6-7-11)18(14)22(30)29-17-5-2-8-27-20(17)21(28-29)19-15(25)9-12(23(31)32)10-16(19)26/h1-5,8-11H,6-7H2,(H,31,32)
InChIKeyAMQKIZZEIKBRFO-UHFFFAOYSA-N
XLogP5.29
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.83
LogP ≤ 55.29
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)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid (CID 73295937) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccnc23)c(F)c1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid?
The InChIKey is AMQKIZZEIKBRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF2N3O3/c24-14-4-1-3-13(11-6-7-11)18(14)22(30)29-17-5-2-8-27-20(17)21(28-29)19-15(25)9-12(23(31)32)10-16(19)26/h1-5,8-11H,6-7H2,(H,31,32).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid has a molecular weight of 453.83 g/mol, XLogP of 5.29, 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)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 73295937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).