N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide

C13H18N4O2 — CID 167920644

IUPACN-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCNC(=O)C1CC=CCC1)c1ccn[nH]1
InChIInChI=1S/C13H18N4O2/c18-12(10-4-2-1-3-5-10)14-8-9-15-13(19)11-6-7-16-17-11/h1-2,6-7,10H,3-5,8-9H2,(H,14,18)(H,15,19)(H,16,17)
InChIKeyMGRBRZYQLKSZTQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.61
Rot. Bonds5

About N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide

N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 167920644) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide
PubChem CID167920644
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC NameN-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCNC(=O)C1CC=CCC1)c1ccn[nH]1
InChIInChI=1S/C13H18N4O2/c18-12(10-4-2-1-3-5-10)14-8-9-15-13(19)11-6-7-16-17-11/h1-2,6-7,10H,3-5,8-9H2,(H,14,18)(H,15,19)(H,16,17)
InChIKeyMGRBRZYQLKSZTQ-UHFFFAOYSA-N
XLogP0.61
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide (CID 167920644) is N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide is O=C(NCCNC(=O)C1CC=CCC1)c1ccn[nH]1.
What is the InChIKey of N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is MGRBRZYQLKSZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c18-12(10-4-2-1-3-5-10)14-8-9-15-13(19)11-6-7-16-17-11/h1-2,6-7,10H,3-5,8-9H2,(H,14,18)(H,15,19)(H,16,17).
What are the key properties of N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide?
N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 167920644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).