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

C12H20IN3O — CID 107860041

IUPAC2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NC(CI)C(C)C
InChIInChI=1S/C12H20IN3O/c1-5-16-11(6-9(4)15-16)12(17)14-10(7-13)8(2)3/h6,8,10H,5,7H2,1-4H3,(H,14,17)
InChIKeyBNWMLIPQWGOYBG-UHFFFAOYSA-N
MW349.22 g/mol
LogP2.40
Rot. Bonds5

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

2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 107860041) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide
PubChem CID107860041
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NC(CI)C(C)C
InChIInChI=1S/C12H20IN3O/c1-5-16-11(6-9(4)15-16)12(17)14-10(7-13)8(2)3/h6,8,10H,5,7H2,1-4H3,(H,14,17)
InChIKeyBNWMLIPQWGOYBG-UHFFFAOYSA-N
XLogP2.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 62732888
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propanoate
CID 66122439
3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
CID 113415859
2-ethyl-N-[(2R)-1-ethylsulfonylpropan-2-yl]-5-methylpyrazole-3-carboxamide
CID 96539646
2-ethyl-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-methylpyrazole-3-carboxamide
CID 103941002
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
N-(1-aminobutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66121273
(2R)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80750940
N-(1-amino-4-methylpentan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66119698
2-ethyl-N-(3-hydroxy-2-methylpropyl)-5-methylpyrazole-3-carboxamide
CID 66122042
1-ethyl-N-(1-hydroxy-4-methylpentan-3-yl)-3-propan-2-ylpyrazole-5-carboxamide
CID 103782574

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide (CID 107860041) is 2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)NC(CI)C(C)C.
What is the InChIKey of 2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is BNWMLIPQWGOYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O/c1-5-16-11(6-9(4)15-16)12(17)14-10(7-13)8(2)3/h6,8,10H,5,7H2,1-4H3,(H,14,17).
What are the key properties of 2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide?
2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 349.22 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 107860041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).