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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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).