N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide

C10H16ClN3O — CID 107846522

IUPACN-(6-chlorohexyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCCCCCCCl)c1cn[nH]c1
InChIInChI=1S/C10H16ClN3O/c11-5-3-1-2-4-6-12-10(15)9-7-13-14-8-9/h7-8H,1-6H2,(H,12,15)(H,13,14)
InChIKeyGQMWTEFPOMMJBT-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.94
Rot. Bonds7

About N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide

N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide (PubChem CID 107846522) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-chlorohexyl)-1H-pyrazole-4-carboxamide
PubChem CID107846522
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC NameN-(6-chlorohexyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCCCCCCCl)c1cn[nH]c1
InChIInChI=1S/C10H16ClN3O/c11-5-3-1-2-4-6-12-10(15)9-7-13-14-8-9/h7-8H,1-6H2,(H,12,15)(H,13,14)
InChIKeyGQMWTEFPOMMJBT-UHFFFAOYSA-N
XLogP1.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-aminohexyl)-1H-pyrazole-4-carboxamide
CID 107843778
N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide
CID 115491628
N-hex-5-ynyl-1H-pyrazole-4-carboxamide
CID 103757880
N-(5-chloro-4-methylpentyl)-1H-pyrazole-4-carboxamide
CID 106156781
N-(4-chlorobutyl)-2H-triazole-4-carboxamide
CID 106845435
N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide
CID 61037227
N-(5-chloropentyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 107205772
ethyl 4-(1H-pyrazole-4-carbonylamino)butanoate
CID 60788161
N-[3-(2-methylpropoxy)propyl]-1H-pyrazole-4-carboxamide
CID 43582844
N-(6-chlorohexyl)-3,5-dihydroxybenzamide
CID 107847362
N-[2-(dimethylcarbamoylamino)ethyl]-1H-pyrazole-4-carboxamide
CID 83115021
N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide
CID 81430640

Frequently Asked Questions

What is the IUPAC name of N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide (CID 107846522) is N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide is O=C(NCCCCCCCl)c1cn[nH]c1.
What is the InChIKey of N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide?
The InChIKey is GQMWTEFPOMMJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c11-5-3-1-2-4-6-12-10(15)9-7-13-14-8-9/h7-8H,1-6H2,(H,12,15)(H,13,14).
What are the key properties of N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide?
N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide has a molecular weight of 229.71 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 107846522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).