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

C19H18ClF4N3O3 — CID 118561299

IUPAC5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C19H18ClF4N3O3/c20-12-5-4-11(14(21)8-12)9-27-15-10-26(16(28)2-1-3-17(29)30)7-6-13(15)18(25-27)19(22,23)24/h4-5,8H,1-3,6-7,9-10H2,(H,29,30)
InChIKeyKVZASDSDSNKGNU-UHFFFAOYSA-N
MW447.82 g/mol
LogP3.88
Rot. Bonds6

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

5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid (PubChem CID 118561299) has the molecular formula C19H18ClF4N3O3 and a molecular weight of 447.82 g/mol. Its IUPAC name is 5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid
PubChem CID118561299
Molecular FormulaC19H18ClF4N3O3
Molecular Weight447.82 g/mol
Exact Mass447.10
IUPAC Name5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C19H18ClF4N3O3/c20-12-5-4-11(14(21)8-12)9-27-15-10-26(16(28)2-1-3-17(29)30)7-6-13(15)18(25-27)19(22,23)24/h4-5,8H,1-3,6-7,9-10H2,(H,29,30)
InChIKeyKVZASDSDSNKGNU-UHFFFAOYSA-N
XLogP3.88
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid (CID 118561299) is 5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1.
What is the InChIKey of 5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid?
The InChIKey is KVZASDSDSNKGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O3/c20-12-5-4-11(14(21)8-12)9-27-15-10-26(16(28)2-1-3-17(29)30)7-6-13(15)18(25-27)19(22,23)24/h4-5,8H,1-3,6-7,9-10H2,(H,29,30).
What are the key properties of 5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid?
5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid has a molecular weight of 447.82 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118561299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).