N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide

C11H18ClN3O — CID 102802412

IUPACN-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NC(C)C(C)CCl
InChIInChI=1S/C11H18ClN3O/c1-7(5-12)8(2)13-11(16)10-6-15(4)14-9(10)3/h6-8H,5H2,1-4H3,(H,13,16)
InChIKeyGZWDROKGQAAJEO-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.72
Rot. Bonds4

About N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide

N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 102802412) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID102802412
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC NameN-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NC(C)C(C)CCl
InChIInChI=1S/C11H18ClN3O/c1-7(5-12)8(2)13-11(16)10-6-15(4)14-9(10)3/h6-8H,5H2,1-4H3,(H,13,16)
InChIKeyGZWDROKGQAAJEO-UHFFFAOYSA-N
XLogP1.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 103791188
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 96582780
1,3-dimethyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrazole-4-carboxamide
CID 91938266
N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide
CID 106845570
N-[(1R)-2-hydroxy-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 103772742
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 19588271
1,3-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-4-carboxamide
CID 51390176
1,3-dimethyl-N-(1-methylpyrazol-3-yl)pyrazole-4-carboxamide
CID 19474955
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 102801287
CID 91064123
CID 91064123
N-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820667

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide (CID 102802412) is N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)NC(C)C(C)CCl.
What is the InChIKey of N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is GZWDROKGQAAJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-7(5-12)8(2)13-11(16)10-6-15(4)14-9(10)3/h6-8H,5H2,1-4H3,(H,13,16).
What are the key properties of N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide?
N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 243.74 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 102802412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).