3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide

C22H20N6O — CID 91889112

IUPAC3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCC3)c1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H20N6O/c29-22(19-14-18(24-25-19)15-7-2-1-3-8-15)23-17-10-6-9-16(13-17)21-27-26-20-11-4-5-12-28(20)21/h1-3,6-10,13-14H,4-5,11-12H2,(H,23,29)(H,24,25)
InChIKeyVAMUTLPKXHRDSS-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.92
Rot. Bonds4

About 3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide

3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 91889112) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID91889112
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCC3)c1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H20N6O/c29-22(19-14-18(24-25-19)15-7-2-1-3-8-15)23-17-10-6-9-16(13-17)21-27-26-20-11-4-5-12-28(20)21/h1-3,6-10,13-14H,4-5,11-12H2,(H,23,29)(H,24,25)
InChIKeyVAMUTLPKXHRDSS-UHFFFAOYSA-N
XLogP3.92
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide (CID 91889112) is 3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide is O=C(Nc1cccc(-c2nnc3n2CCCC3)c1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is VAMUTLPKXHRDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c29-22(19-14-18(24-25-19)15-7-2-1-3-8-15)23-17-10-6-9-16(13-17)21-27-26-20-11-4-5-12-28(20)21/h1-3,6-10,13-14H,4-5,11-12H2,(H,23,29)(H,24,25).
What are the key properties of 3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide?
3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91889112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).