N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide

C10H16ClN3O — CID 106354813

IUPACN-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide
SMILESCC(C)C(CCCl)NC(=O)c1ccn[nH]1
InChIInChI=1S/C10H16ClN3O/c1-7(2)8(3-5-11)13-10(15)9-4-6-12-14-9/h4,6-8H,3,5H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyNCQLGHHPAYLKPY-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.79
Rot. Bonds5

About N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide

N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 106354813) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID106354813
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide
SMILESCC(C)C(CCCl)NC(=O)c1ccn[nH]1
InChIInChI=1S/C10H16ClN3O/c1-7(2)8(3-5-11)13-10(15)9-4-6-12-14-9/h4,6-8H,3,5H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyNCQLGHHPAYLKPY-UHFFFAOYSA-N
XLogP1.79
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide
CID 83179850
N-(1-chloro-4-methylpentan-3-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 106354631
N-(1-chloro-4-methylpentan-3-yl)pyridazine-4-carboxamide
CID 106354809
N-[2-(2-chloroethyl)pentyl]-1H-pyrazole-5-carboxamide
CID 106117591
N-(1-chloro-4-methylpentan-3-yl)furan-2-carboxamide
CID 106354882
N-[(1S)-1-phenylethyl]-1H-pyrazole-5-carboxamide
CID 90895766
N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide
CID 106354862
N-(1-chloro-4-methylpentan-3-yl)quinoxaline-6-carboxamide
CID 106354926
N-(1-chloro-4-methylpentan-3-yl)-4-ethylbenzamide
CID 114177682
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942
3-bromo-N-(1-chloro-4-methylpentan-3-yl)thiophene-2-carboxamide
CID 106354869
3-methyl-2-[(1H-pyrazole-5-carbonylamino)methyl]butanoic acid
CID 65220054

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide (CID 106354813) is N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide is CC(C)C(CCCl)NC(=O)c1ccn[nH]1.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is NCQLGHHPAYLKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-7(2)8(3-5-11)13-10(15)9-4-6-12-14-9/h4,6-8H,3,5H2,1-2H3,(H,12,14)(H,13,15).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide?
N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 229.71 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 106354813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).