1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

C18H18ClF3N4O3 — CID 66874975

IUPAC1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCC(NC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)O)C2)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClF3N4O3/c1-10(11-2-4-12(19)5-3-11)23-15(27)9-26-14-6-7-25(17(28)29)8-13(14)16(24-26)18(20,21)22/h2-5,10H,6-9H2,1H3,(H,23,27)(H,28,29)
InChIKeyTYCISIMMOQTZNQ-UHFFFAOYSA-N
MW430.81 g/mol
LogP3.47
Rot. Bonds4

About 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 66874975) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID66874975
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC Name1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCC(NC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)O)C2)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClF3N4O3/c1-10(11-2-4-12(19)5-3-11)23-15(27)9-26-14-6-7-25(17(28)29)8-13(14)16(24-26)18(20,21)22/h2-5,10H,6-9H2,1H3,(H,23,27)(H,28,29)
InChIKeyTYCISIMMOQTZNQ-UHFFFAOYSA-N
XLogP3.47
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 66874975) is 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is CC(NC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)O)C2)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is TYCISIMMOQTZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-10(11-2-4-12(19)5-3-11)23-15(27)9-26-14-6-7-25(17(28)29)8-13(14)16(24-26)18(20,21)22/h2-5,10H,6-9H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 430.81 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 66874975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).