(3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C16H25N7O — CID 95134206

IUPAC(3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCc1[nH]ncc1CCCNC(=O)N1CCC[C@H](c2nncn2C)C1
InChIInChI=1S/C16H25N7O/c1-12-13(9-18-20-12)5-3-7-17-16(24)23-8-4-6-14(10-23)15-21-19-11-22(15)2/h9,11,14H,3-8,10H2,1-2H3,(H,17,24)(H,18,20)/t14-/m0/s1
InChIKeyDWZDEHFEAUGDAR-AWEZNQCLSA-N
MW331.42 g/mol
LogP1.37
Rot. Bonds5

About (3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

(3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 95134206) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID95134206
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name(3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCc1[nH]ncc1CCCNC(=O)N1CCC[C@H](c2nncn2C)C1
InChIInChI=1S/C16H25N7O/c1-12-13(9-18-20-12)5-3-7-17-16(24)23-8-4-6-14(10-23)15-21-19-11-22(15)2/h9,11,14H,3-8,10H2,1-2H3,(H,17,24)(H,18,20)/t14-/m0/s1
InChIKeyDWZDEHFEAUGDAR-AWEZNQCLSA-N
XLogP1.37
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 95134206) is (3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is Cc1[nH]ncc1CCCNC(=O)N1CCC[C@H](c2nncn2C)C1.
What is the InChIKey of (3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is DWZDEHFEAUGDAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N7O/c1-12-13(9-18-20-12)5-3-7-17-16(24)23-8-4-6-14(10-23)15-21-19-11-22(15)2/h9,11,14H,3-8,10H2,1-2H3,(H,17,24)(H,18,20)/t14-/m0/s1.
What are the key properties of (3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
(3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 95134206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).