N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide

C18H23N5O3 — CID 120937149

IUPACN-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2(n3cccn3)CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O3/c1-13-4-5-15(12-16(13)23(25)26)14(2)21-17(24)18(6-9-19-10-7-18)22-11-3-8-20-22/h3-5,8,11-12,14,19H,6-7,9-10H2,1-2H3,(H,21,24)
InChIKeyUBFRXHMWUXVFPQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.06
Rot. Bonds5

About N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide

N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide (PubChem CID 120937149) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide
PubChem CID120937149
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2(n3cccn3)CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O3/c1-13-4-5-15(12-16(13)23(25)26)14(2)21-17(24)18(6-9-19-10-7-18)22-11-3-8-20-22/h3-5,8,11-12,14,19H,6-7,9-10H2,1-2H3,(H,21,24)
InChIKeyUBFRXHMWUXVFPQ-UHFFFAOYSA-N
XLogP2.06
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide?
The IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide (CID 120937149) is N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide is Cc1ccc(C(C)NC(=O)C2(n3cccn3)CCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide?
The InChIKey is UBFRXHMWUXVFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-4-5-15(12-16(13)23(25)26)14(2)21-17(24)18(6-9-19-10-7-18)22-11-3-8-20-22/h3-5,8,11-12,14,19H,6-7,9-10H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide?
N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 120937149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).