N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide

C21H29F2N3O2 — CID 58443671

IUPACN-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
SMILESCON(CC(C)Cc1ccc(C(C)(C)C)cc1)C(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C21H29F2N3O2/c1-14(11-15-7-9-16(10-8-15)21(2,3)4)12-26(28-6)20(27)17-13-25(5)24-18(17)19(22)23/h7-10,13-14,19H,11-12H2,1-6H3
InChIKeyYQYRDWXSMUPBDT-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.54
Rot. Bonds7

About N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide

N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 58443671) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID58443671
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC NameN-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
SMILESCON(CC(C)Cc1ccc(C(C)(C)C)cc1)C(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C21H29F2N3O2/c1-14(11-15-7-9-16(10-8-15)21(2,3)4)12-26(28-6)20(27)17-13-25(5)24-18(17)19(22)23/h7-10,13-14,19H,11-12H2,1-6H3
InChIKeyYQYRDWXSMUPBDT-UHFFFAOYSA-N
XLogP4.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethyl)-N-methoxy-1-methyl-N-(1-phenylpropan-2-yl)pyrazole-4-carboxamide
CID 86580821
3-(difluoromethyl)-N-methoxy-1-methyl-N-[(3-methylphenyl)methyl]pyrazole-4-carboxamide
CID 123888869
N-[(2-chloro-4-methylphenyl)methyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 88589182
2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate
CID 87514130
N-[1-(2,4-dichlorophenyl)-3-fluoropropan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 54589414
3-(difluoromethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 167378519
3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 88925294
2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802701
N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)propan-2-yl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 46853074
N-cyclopropyl-3-(difluoromethyl)-N-[(2-ethylphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 172854849
N-(4-tert-butylphenyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86828280
N-deuterio-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 175972125

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide (CID 58443671) is N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide is CON(CC(C)Cc1ccc(C(C)(C)C)cc1)C(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is YQYRDWXSMUPBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c1-14(11-15-7-9-16(10-8-15)21(2,3)4)12-26(28-6)20(27)17-13-25(5)24-18(17)19(22)23/h7-10,13-14,19H,11-12H2,1-6H3.
What are the key properties of N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide?
N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 393.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 58443671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).