2-(4-chloropyrazol-1-yl)-N-hexylbutanamide

C13H22ClN3O — CID 19536744

IUPAC2-(4-chloropyrazol-1-yl)-N-hexylbutanamide
SMILESCCCCCCNC(=O)C(CC)n1cc(Cl)cn1
InChIInChI=1S/C13H22ClN3O/c1-3-5-6-7-8-15-13(18)12(4-2)17-10-11(14)9-16-17/h9-10,12H,3-8H2,1-2H3,(H,15,18)
InChIKeyNSUQXDSTXDUDBO-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.18
Rot. Bonds8

About 2-(4-chloropyrazol-1-yl)-N-hexylbutanamide

2-(4-chloropyrazol-1-yl)-N-hexylbutanamide (PubChem CID 19536744) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-hexylbutanamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-hexylbutanamide
PubChem CID19536744
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name2-(4-chloropyrazol-1-yl)-N-hexylbutanamide
SMILESCCCCCCNC(=O)C(CC)n1cc(Cl)cn1
InChIInChI=1S/C13H22ClN3O/c1-3-5-6-7-8-15-13(18)12(4-2)17-10-11(14)9-16-17/h9-10,12H,3-8H2,1-2H3,(H,15,18)
InChIKeyNSUQXDSTXDUDBO-UHFFFAOYSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3R)-3-amino-N-[2-(4-chloropyrazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 56901063
1-(2-amino-2-oxoethyl)-N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 70760807
1-(2-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide
CID 72893561
1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]azepan-3-amine
CID 70719252
5-[2-(4-Methylpyrazol-1-yl)acetyl]-1,5-diazacycloundecan-2-one
CID 110201429
N-cycloheptyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196186
2-[2-(4-Methylpyrazol-1-yl)ethylamino]butanamide
CID 53618326
N-[(1S*,2R*)-2-aminocyclobutyl]-3-(4-chloro-1H-pyrazol-1-yl)propanamide
CID 56903276
(3S)-1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-N,N-dimethylazepan-3-amine
CID 70709104
N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide
CID 72845963
(3R*,4S*)-1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-4-cyclopropyl-3-pyrrolidinamine
CID 72878214
(2S)-2-[2-(4-methylpyrazol-1-yl)ethylamino]hexanamide
CID 95341559

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-hexylbutanamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-hexylbutanamide (CID 19536744) is 2-(4-chloropyrazol-1-yl)-N-hexylbutanamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-hexylbutanamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-hexylbutanamide is CCCCCCNC(=O)C(CC)n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-hexylbutanamide?
The InChIKey is NSUQXDSTXDUDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-3-5-6-7-8-15-13(18)12(4-2)17-10-11(14)9-16-17/h9-10,12H,3-8H2,1-2H3,(H,15,18).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-hexylbutanamide?
2-(4-chloropyrazol-1-yl)-N-hexylbutanamide has a molecular weight of 271.79 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-N-hexylbutanamide is sourced from PubChem (CID 19536744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).