N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

C11H18ClN3O — CID 114301001

IUPACN-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NC(CCl)CC(C)C
InChIInChI=1S/C11H18ClN3O/c1-7(2)4-9(5-12)14-11(16)10-6-13-15-8(10)3/h6-7,9H,4-5H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyOXZSSIRDIPLHCG-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.10
Rot. Bonds5

About N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 114301001) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID114301001
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NC(CCl)CC(C)C
InChIInChI=1S/C11H18ClN3O/c1-7(2)4-9(5-12)14-11(16)10-6-13-15-8(10)3/h6-7,9H,4-5H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyOXZSSIRDIPLHCG-UHFFFAOYSA-N
XLogP2.10
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.10
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

5-methyl-N-pentan-3-yl-1H-pyrazole-4-carboxamide
CID 63996997
N-(1-chloro-4-methylpentan-3-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 106354631
N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 114310722
N-(4-amino-4-oxobutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 115664810
N-(1-amino-3-methylbutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 65191454
N-(1-chloro-4-methylpentan-2-yl)-3-hydroxypyridine-4-carboxamide
CID 114300849
N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 106156313
N-(1-chloro-4-methylpentan-2-yl)-2-iodobenzamide
CID 114300843
N-(4-hydroxypentyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 107300381
5-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-1H-pyrazole-4-carboxamide
CID 129032601
N-(1-chloro-4-methylpentan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 103122593
N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide
CID 113272540

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide (CID 114301001) is N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)NC(CCl)CC(C)C.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is OXZSSIRDIPLHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-7(2)4-9(5-12)14-11(16)10-6-13-15-8(10)3/h6-7,9H,4-5H2,1-3H3,(H,13,15)(H,14,16).
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 243.74 g/mol, XLogP of 2.10, 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-2-yl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 114301001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).