4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C17H18N4O2 — CID 151937084

IUPAC4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2ccc(-c3ncn(C4CC4)n3)cc2)CC1
InChIInChI=1S/C17H18N4O2/c22-17(23)20-9-7-13(8-10-20)12-1-3-14(4-2-12)16-18-11-21(19-16)15-5-6-15/h1-4,7,11,15H,5-6,8-10H2,(H,22,23)
InChIKeyTTWFMZQHQZPCCT-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.05
Rot. Bonds3

About 4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 151937084) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID151937084
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2ccc(-c3ncn(C4CC4)n3)cc2)CC1
InChIInChI=1S/C17H18N4O2/c22-17(23)20-9-7-13(8-10-20)12-1-3-14(4-2-12)16-18-11-21(19-16)15-5-6-15/h1-4,7,11,15H,5-6,8-10H2,(H,22,23)
InChIKeyTTWFMZQHQZPCCT-UHFFFAOYSA-N
XLogP3.05
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
4-[3-(4-aminophenyl)imidazo[1,2-a]pyridin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175791904
4-(2-cyanophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 21105437
4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 86715331
4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118628523
4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22397819
4-(6-carbamoyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 121414958
4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175002144
4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 156501605
(2-fluoro-4-pyridinyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 61292889
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 38168481
4-[4-[1-(1,1-dioxothietan-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]furo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 170160377

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 151937084) is 4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2ccc(-c3ncn(C4CC4)n3)cc2)CC1.
What is the InChIKey of 4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is TTWFMZQHQZPCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-17(23)20-9-7-13(8-10-20)12-1-3-14(4-2-12)16-18-11-21(19-16)15-5-6-15/h1-4,7,11,15H,5-6,8-10H2,(H,22,23).
What are the key properties of 4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 310.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 151937084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).