N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine

C24H24F3N3O — CID 91142413

IUPACN-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine
SMILESCn1cc(C(=O)Nc2ccccc2-c2ccc(C#CC(C)(C)C)cc2)c(CF)n1.FF
InChIInChI=1S/C24H24FN3O.F2/c1-24(2,3)14-13-17-9-11-18(12-10-17)19-7-5-6-8-21(19)26-23(29)20-16-28(4)27-22(20)15-25;1-2/h5-12,16H,15H2,1-4H3,(H,26,29);
InChIKeyLNYQUUYZQMMXAZ-UHFFFAOYSA-N
MW427.47 g/mol
LogP6.05
Rot. Bonds4

About N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine

N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine (PubChem CID 91142413) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine.

Molecular Properties

Compound NameN-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine
PubChem CID91142413
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC NameN-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine
SMILESCn1cc(C(=O)Nc2ccccc2-c2ccc(C#CC(C)(C)C)cc2)c(CF)n1.FF
InChIInChI=1S/C24H24FN3O.F2/c1-24(2,3)14-13-17-9-11-18(12-10-17)19-7-5-6-8-21(19)26-23(29)20-16-28(4)27-22(20)15-25;1-2/h5-12,16H,15H2,1-4H3,(H,26,29);
InChIKeyLNYQUUYZQMMXAZ-UHFFFAOYSA-N
XLogP6.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine?
The IUPAC name of N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine (CID 91142413) is N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine.
What is the SMILES notation for N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine?
The canonical SMILES for N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine is Cn1cc(C(=O)Nc2ccccc2-c2ccc(C#CC(C)(C)C)cc2)c(CF)n1.FF.
What is the InChIKey of N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine?
The InChIKey is LNYQUUYZQMMXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O.F2/c1-24(2,3)14-13-17-9-11-18(12-10-17)19-7-5-6-8-21(19)26-23(29)20-16-28(4)27-22(20)15-25;1-2/h5-12,16H,15H2,1-4H3,(H,26,29);.
What are the key properties of N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine?
N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine has a molecular weight of 427.47 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide;molecular fluorine is sourced from PubChem (CID 91142413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).