4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid

C23H21ClFN3O3 — CID 130214412

IUPAC4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)Cc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C23H21ClFN3O3/c1-14-19-8-9-27(22(29)10-15-2-4-16(5-3-15)23(30)31)13-21(19)28(26-14)12-17-6-7-18(24)11-20(17)25/h2-7,11H,8-10,12-13H2,1H3,(H,30,31)
InChIKeyQJKZCBMQOFCRTP-UHFFFAOYSA-N
MW441.89 g/mol
LogP3.86
Rot. Bonds5

About 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid

4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid (PubChem CID 130214412) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid
PubChem CID130214412
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)Cc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C23H21ClFN3O3/c1-14-19-8-9-27(22(29)10-15-2-4-16(5-3-15)23(30)31)13-21(19)28(26-14)12-17-6-7-18(24)11-20(17)25/h2-7,11H,8-10,12-13H2,1H3,(H,30,31)
InChIKeyQJKZCBMQOFCRTP-UHFFFAOYSA-N
XLogP3.86
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid (CID 130214412) is 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)Cc1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid?
The InChIKey is QJKZCBMQOFCRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-14-19-8-9-27(22(29)10-15-2-4-16(5-3-15)23(30)31)13-21(19)28(26-14)12-17-6-7-18(24)11-20(17)25/h2-7,11H,8-10,12-13H2,1H3,(H,30,31).
What are the key properties of 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid?
4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid has a molecular weight of 441.89 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 130214412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).