N-butyl-4-chloropyrazole-1-carboxamide

C8H12ClN3O — CID 17365614

IUPACN-butyl-4-chloropyrazole-1-carboxamide
SMILESCCCCNC(=O)n1cc(Cl)cn1
InChIInChI=1S/C8H12ClN3O/c1-2-3-4-10-8(13)12-6-7(9)5-11-12/h5-6H,2-4H2,1H3,(H,10,13)
InChIKeyWYEGAKJAYASJPF-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.89
Rot. Bonds3

About N-butyl-4-chloropyrazole-1-carboxamide

N-butyl-4-chloropyrazole-1-carboxamide (PubChem CID 17365614) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is N-butyl-4-chloropyrazole-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-chloropyrazole-1-carboxamide
PubChem CID17365614
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC NameN-butyl-4-chloropyrazole-1-carboxamide
SMILESCCCCNC(=O)n1cc(Cl)cn1
InChIInChI=1S/C8H12ClN3O/c1-2-3-4-10-8(13)12-6-7(9)5-11-12/h5-6H,2-4H2,1H3,(H,10,13)
InChIKeyWYEGAKJAYASJPF-UHFFFAOYSA-N
XLogP1.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.89
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

N-butyl-3-(4-chloropyrazol-1-yl)propanamide
CID 19539689
N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19331985
N-pentylpyrazole-1-carboxamide
CID 134846837
N,4-diethylpyrazole-1-carboxamide
CID 155403649
N-butyl-2-(4-methylpyrazol-1-yl)acetamide
CID 19526650
2-(4-chloropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)butanamide
CID 19584230
N-butyl-2,5-dioxopyrrole-1-carboxamide
CID 102248992
1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
1-butyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200322
2-(4-chloropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19538607
2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide
CID 19536837
1-(4-chloropyrazol-1-yl)butan-2-one
CID 62040600

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloropyrazole-1-carboxamide?
The IUPAC name of N-butyl-4-chloropyrazole-1-carboxamide (CID 17365614) is N-butyl-4-chloropyrazole-1-carboxamide.
What is the SMILES notation for N-butyl-4-chloropyrazole-1-carboxamide?
The canonical SMILES for N-butyl-4-chloropyrazole-1-carboxamide is CCCCNC(=O)n1cc(Cl)cn1.
What is the InChIKey of N-butyl-4-chloropyrazole-1-carboxamide?
The InChIKey is WYEGAKJAYASJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-2-3-4-10-8(13)12-6-7(9)5-11-12/h5-6H,2-4H2,1H3,(H,10,13).
What are the key properties of N-butyl-4-chloropyrazole-1-carboxamide?
N-butyl-4-chloropyrazole-1-carboxamide has a molecular weight of 201.66 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloropyrazole-1-carboxamide is sourced from PubChem (CID 17365614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).