N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide

C19H23F2N3O — CID 66929176

IUPACN-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2ccn(CCCCC(C)(F)F)n2)cc1
InChIInChI=1S/C19H23F2N3O/c1-15-5-7-16(8-6-15)9-10-18(25)22-17-11-14-24(23-17)13-4-3-12-19(2,20)21/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,23,25)
InChIKeyUQTZACFCUOZEHM-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.67
Rot. Bonds8

About N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide

N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 66929176) has the molecular formula C19H23F2N3O and a molecular weight of 347.41 g/mol. Its IUPAC name is N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID66929176
Molecular FormulaC19H23F2N3O
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC NameN-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2ccn(CCCCC(C)(F)F)n2)cc1
InChIInChI=1S/C19H23F2N3O/c1-15-5-7-16(8-6-15)9-10-18(25)22-17-11-14-24(23-17)13-4-3-12-19(2,20)21/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,23,25)
InChIKeyUQTZACFCUOZEHM-UHFFFAOYSA-N
XLogP4.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929356
3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929003
(2-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-3-yl]carbamate
CID 66928021
(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026287
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929654
(E)-3-(2-chloro-4-fluorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
CID 66928913
(E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 104619965
methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 8810757
N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)prop-2-enamide
CID 66928924
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 7926539
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19284536
(E)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19394828

Frequently Asked Questions

What is the IUPAC name of N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide (CID 66929176) is N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)Nc2ccn(CCCCC(C)(F)F)n2)cc1.
What is the InChIKey of N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is UQTZACFCUOZEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O/c1-15-5-7-16(8-6-15)9-10-18(25)22-17-11-14-24(23-17)13-4-3-12-19(2,20)21/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,23,25).
What are the key properties of N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide?
N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 347.41 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 66929176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).