N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide

C23H22FN3O — CID 168965020

IUPACN-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc(F)cc2)cc1-c1ccn(C2(C)CC2)n1
InChIInChI=1S/C23H22FN3O/c1-3-22(28)25-15-18-5-4-17(16-6-8-19(24)9-7-16)14-20(18)21-10-13-27(26-21)23(2)11-12-23/h3-10,13-14H,1,11-12,15H2,2H3,(H,25,28)
InChIKeyZSQJXDJARXZDDI-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.67
Rot. Bonds6

About N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide

N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide (PubChem CID 168965020) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide
PubChem CID168965020
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC NameN-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc(F)cc2)cc1-c1ccn(C2(C)CC2)n1
InChIInChI=1S/C23H22FN3O/c1-3-22(28)25-15-18-5-4-17(16-6-8-19(24)9-7-16)14-20(18)21-10-13-27(26-21)23(2)11-12-23/h3-10,13-14H,1,11-12,15H2,2H3,(H,25,28)
InChIKeyZSQJXDJARXZDDI-UHFFFAOYSA-N
XLogP4.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide (CID 168965020) is N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2ccc(F)cc2)cc1-c1ccn(C2(C)CC2)n1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide?
The InChIKey is ZSQJXDJARXZDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-3-22(28)25-15-18-5-4-17(16-6-8-19(24)9-7-16)14-20(18)21-10-13-27(26-21)23(2)11-12-23/h3-10,13-14H,1,11-12,15H2,2H3,(H,25,28).
What are the key properties of N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide?
N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 375.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-2-[1-(1-methylcyclopropyl)pyrazol-3-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 168965020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).