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

C12H20ClN3O — CID 19538402

IUPAC2-(4-chloropyrazol-1-yl)-N-hexylpropanamide
SMILESCCCCCCNC(=O)C(C)n1cc(Cl)cn1
InChIInChI=1S/C12H20ClN3O/c1-3-4-5-6-7-14-12(17)10(2)16-9-11(13)8-15-16/h8-10H,3-7H2,1-2H3,(H,14,17)
InChIKeyZHXGHBCKMLWNPX-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.79
Rot. Bonds7

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

2-(4-chloropyrazol-1-yl)-N-hexylpropanamide (PubChem CID 19538402) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-hexylpropanamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-hexylpropanamide
PubChem CID19538402
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name2-(4-chloropyrazol-1-yl)-N-hexylpropanamide
SMILESCCCCCCNC(=O)C(C)n1cc(Cl)cn1
InChIInChI=1S/C12H20ClN3O/c1-3-4-5-6-7-14-12(17)10(2)16-9-11(13)8-15-16/h8-10H,3-7H2,1-2H3,(H,14,17)
InChIKeyZHXGHBCKMLWNPX-UHFFFAOYSA-N
XLogP2.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.79
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

2-(4-Bromo-1H-pyrazol-1-yl)-N-propylpropanamide
CID 19537573
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
N-cyclohexyl-2-(1H-pyrazol-1-yl)acetamide
CID 39723150
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-hexylpropanamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-hexylpropanamide (CID 19538402) is 2-(4-chloropyrazol-1-yl)-N-hexylpropanamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-hexylpropanamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-hexylpropanamide is CCCCCCNC(=O)C(C)n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-hexylpropanamide?
The InChIKey is ZHXGHBCKMLWNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-4-5-6-7-14-12(17)10(2)16-9-11(13)8-15-16/h8-10H,3-7H2,1-2H3,(H,14,17).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-hexylpropanamide?
2-(4-chloropyrazol-1-yl)-N-hexylpropanamide has a molecular weight of 257.76 g/mol, XLogP of 2.79, 7 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-hexylpropanamide is sourced from PubChem (CID 19538402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).