4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide

C12H20ClN3O — CID 19476881

IUPAC4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C12H20ClN3O/c1-4-5-6-7-8-14-12(17)11-10(13)9(2)15-16(11)3/h4-8H2,1-3H3,(H,14,17)
InChIKeyYYGFSWOCEQYLMI-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.69
Rot. Bonds6

About 4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 19476881) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
PubChem CID19476881
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C12H20ClN3O/c1-4-5-6-7-8-14-12(17)11-10(13)9(2)15-16(11)3/h4-8H2,1-3H3,(H,14,17)
InChIKeyYYGFSWOCEQYLMI-UHFFFAOYSA-N
XLogP2.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.69
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

4-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19476931
4-chloro-N-(3-ethoxypropyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19477120
4-chloro-N-(3-imidazol-1-ylpropyl)-1,3-dimethylpyrazole-5-carboxamide
CID 4772684
N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480862
N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 19433076
4-amino-1-ethyl-N-hexyl-3-methylpyrazole-5-carboxamide
CID 66124652
4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide
CID 19266131
4-chloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19506699
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(methylamino)ethanone
CID 83831960
N-hexyl-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 37031751
3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide
CID 19543945
4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]butanoyl chloride
CID 19480401

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide (CID 19476881) is 4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide is CCCCCCNC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of 4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is YYGFSWOCEQYLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-4-5-6-7-8-14-12(17)11-10(13)9(2)15-16(11)3/h4-8H2,1-3H3,(H,14,17).
What are the key properties of 4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 19476881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).