3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide

C29H30N6O — CID 19473794

IUPAC3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H30N6O/c36-27(31-28-30-19-34(33-28)17-20-7-3-1-4-8-20)25-18-35(24-9-5-2-6-10-24)32-26(25)29-14-21-11-22(15-29)13-23(12-21)16-29/h1-10,18-19,21-23H,11-17H2,(H,31,33,36)
InChIKeyHXHXTGUVGQKHRS-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.23
Rot. Bonds6

About 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 19473794) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID19473794
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H30N6O/c36-27(31-28-30-19-34(33-28)17-20-7-3-1-4-8-20)25-18-35(24-9-5-2-6-10-24)32-26(25)29-14-21-11-22(15-29)13-23(12-21)16-29/h1-10,18-19,21-23H,11-17H2,(H,31,33,36)
InChIKeyHXHXTGUVGQKHRS-UHFFFAOYSA-N
XLogP5.23
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473788
3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473779
N-(1-benzyl-1,2,4-triazol-3-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 19281399
3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
CID 19473874
3-(1-adamantyl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19473825
3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19287426
3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 5241852
3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473671
3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19282701
3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19473781
3-(1-adamantyl)-N-[(2-methylpyrazol-3-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 19473709

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide (CID 19473794) is 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide is O=C(Nc1ncn(Cc2ccccc2)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is HXHXTGUVGQKHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O/c36-27(31-28-30-19-34(33-28)17-20-7-3-1-4-8-20)25-18-35(24-9-5-2-6-10-24)32-26(25)29-14-21-11-22(15-29)13-23(12-21)16-29/h1-10,18-19,21-23H,11-17H2,(H,31,33,36).
What are the key properties of 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).