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

C25H21ClFN3O5 — CID 122458054

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCOC(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C25H21ClFN3O5/c1-35-25(34)29-10-9-17-20(12-29)30(23(31)21-15(13-5-6-13)3-2-4-18(21)26)28-22(17)16-8-7-14(24(32)33)11-19(16)27/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3,(H,32,33)
InChIKeyLATVQTUDAVGWRN-UHFFFAOYSA-N
MW497.91 g/mol
LogP4.73
Rot. Bonds4

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

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 122458054) has the molecular formula C25H21ClFN3O5 and a molecular weight of 497.91 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID122458054
Molecular FormulaC25H21ClFN3O5
Molecular Weight497.91 g/mol
Exact Mass497.12
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCOC(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C25H21ClFN3O5/c1-35-25(34)29-10-9-17-20(12-29)30(23(31)21-15(13-5-6-13)3-2-4-18(21)26)28-22(17)16-8-7-14(24(32)33)11-19(16)27/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3,(H,32,33)
InChIKeyLATVQTUDAVGWRN-UHFFFAOYSA-N
XLogP4.73
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (CID 122458054) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is COC(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is LATVQTUDAVGWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O5/c1-35-25(34)29-10-9-17-20(12-29)30(23(31)21-15(13-5-6-13)3-2-4-18(21)26)28-22(17)16-8-7-14(24(32)33)11-19(16)27/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3,(H,32,33).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 497.91 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-methoxycarbonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).