N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide

C12H20ClN3O — CID 114303846

IUPACN-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NC(C)(CC)CCl
InChIInChI=1S/C12H20ClN3O/c1-5-12(4,8-13)14-11(17)10-7-9(3)15-16(10)6-2/h7H,5-6,8H2,1-4H3,(H,14,17)
InChIKeyVPGNTGWMLCWYCU-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.35
Rot. Bonds5

About N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide

N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 114303846) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID114303846
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NC(C)(CC)CCl
InChIInChI=1S/C12H20ClN3O/c1-5-12(4,8-13)14-11(17)10-7-9(3)15-16(10)6-2/h7H,5-6,8H2,1-4H3,(H,14,17)
InChIKeyVPGNTGWMLCWYCU-UHFFFAOYSA-N
XLogP2.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 77113147
N-(5-chloro-2,2-dimethylpentyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 114149579
2-ethyl-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-methylpyrazole-3-carboxamide
CID 103941002
2-ethyl-N-(6-hydroxyhexyl)-5-methylpyrazole-3-carboxamide
CID 113351807
N-(1-amino-4,4-dimethylpentan-3-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 106356975
2-ethyl-N-[(2R)-1-hydroxybutan-2-yl]-5-methylpyrazole-3-carboxamide
CID 103919961
[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea
CID 66120897
N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 114300222
N-[2-(1H-benzimidazol-2-yl)propan-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 136559491
2-[[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]acetyl]amino]acetic acid
CID 66127823
2-ethyl-N-[(2R)-1-ethylsulfonylpropan-2-yl]-5-methylpyrazole-3-carboxamide
CID 96539646
N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
CID 114303886

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide (CID 114303846) is N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)NC(C)(CC)CCl.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is VPGNTGWMLCWYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-5-12(4,8-13)14-11(17)10-7-9(3)15-16(10)6-2/h7H,5-6,8H2,1-4H3,(H,14,17).
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide?
N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 114303846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).