N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide

C21H27N7O — CID 166227798

IUPACN-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide
SMILESCc1cnn(C2CCN(C(=O)Nc3cccc(Cn4nc(C)nc4C)c3)CC2)c1
InChIInChI=1S/C21H27N7O/c1-15-12-22-28(13-15)20-7-9-26(10-8-20)21(29)24-19-6-4-5-18(11-19)14-27-17(3)23-16(2)25-27/h4-6,11-13,20H,7-10,14H2,1-3H3,(H,24,29)
InChIKeyNYXFKYOLJCDCKE-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.32
Rot. Bonds4

About N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide

N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide (PubChem CID 166227798) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide
PubChem CID166227798
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC NameN-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide
SMILESCc1cnn(C2CCN(C(=O)Nc3cccc(Cn4nc(C)nc4C)c3)CC2)c1
InChIInChI=1S/C21H27N7O/c1-15-12-22-28(13-15)20-7-9-26(10-8-20)21(29)24-19-6-4-5-18(11-19)14-27-17(3)23-16(2)25-27/h4-6,11-13,20H,7-10,14H2,1-3H3,(H,24,29)
InChIKeyNYXFKYOLJCDCKE-UHFFFAOYSA-N
XLogP3.32
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-[(3-acetamidophenyl)methyl]-2-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoacetamide
CID 167861986
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea
CID 71858476
2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120801241
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea
CID 71976448
(3R)-N-[3-(2-fluoroethoxy)phenyl]-3-(4-methylpyrazol-1-yl)piperidine-1-carboxamide
CID 124569986
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-phenylmethoxypiperidine-1-carboxamide
CID 86902398
3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
CID 91660455
4-(4-methylpyrazol-1-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 167897402
N-(2,3-difluoro-4-pyridinyl)-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide
CID 167909053
3-[3-(4-methylpyrazol-1-yl)pyrrolidine-1-carbonyl]benzamide
CID 136543844
N-[3-(aminomethyl)phenyl]-4-ethylpiperidine-1-carboxamide
CID 61421947
(3R)-3-hydroxy-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 111431314

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide (CID 166227798) is N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide is Cc1cnn(C2CCN(C(=O)Nc3cccc(Cn4nc(C)nc4C)c3)CC2)c1.
What is the InChIKey of N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide?
The InChIKey is NYXFKYOLJCDCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-15-12-22-28(13-15)20-7-9-26(10-8-20)21(29)24-19-6-4-5-18(11-19)14-27-17(3)23-16(2)25-27/h4-6,11-13,20H,7-10,14H2,1-3H3,(H,24,29).
What are the key properties of N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide?
N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide has a molecular weight of 393.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 166227798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).