4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid

C23H18ClFN2O4 — CID 122458059

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCOC3)c(F)c1
InChIInChI=1S/C23H18ClFN2O4/c24-17-3-1-2-14(12-4-5-12)20(17)22(28)27-19-11-31-9-8-16(19)21(26-27)15-7-6-13(23(29)30)10-18(15)25/h1-3,6-7,10,12H,4-5,8-9,11H2,(H,29,30)
InChIKeyUKOWQWJTGXENJU-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.68
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122458059) has the molecular formula C23H18ClFN2O4 and a molecular weight of 440.86 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid
PubChem CID122458059
Molecular FormulaC23H18ClFN2O4
Molecular Weight440.86 g/mol
Exact Mass440.09
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCOC3)c(F)c1
InChIInChI=1S/C23H18ClFN2O4/c24-17-3-1-2-14(12-4-5-12)20(17)22(28)27-19-11-31-9-8-16(19)21(26-27)15-7-6-13(23(29)30)10-18(15)25/h1-3,6-7,10,12H,4-5,8-9,11H2,(H,29,30)
InChIKeyUKOWQWJTGXENJU-UHFFFAOYSA-N
XLogP4.68
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.68
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)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid (CID 122458059) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCOC3)c(F)c1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is UKOWQWJTGXENJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O4/c24-17-3-1-2-14(12-4-5-12)20(17)22(28)27-19-11-31-9-8-16(19)21(26-27)15-7-6-13(23(29)30)10-18(15)25/h1-3,6-7,10,12H,4-5,8-9,11H2,(H,29,30).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 440.86 g/mol, XLogP of 4.68, 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)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).