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

C19H23F2N3O2 — CID 66929503

IUPACN-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccn(CCCCC(C)(F)F)n2)cc1
InChIInChI=1S/C19H23F2N3O2/c1-19(20,21)12-3-4-13-24-14-11-17(23-24)22-18(25)10-7-15-5-8-16(26-2)9-6-15/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,23,25)
InChIKeyTYCYLCXMQUPUMH-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.37
Rot. Bonds9

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

N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 66929503) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID66929503
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC NameN-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccn(CCCCC(C)(F)F)n2)cc1
InChIInChI=1S/C19H23F2N3O2/c1-19(20,21)12-3-4-13-24-14-11-17(23-24)22-18(25)10-7-15-5-8-16(26-2)9-6-15/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,23,25)
InChIKeyTYCYLCXMQUPUMH-UHFFFAOYSA-N
XLogP4.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 66929503) is N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(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-methoxyphenyl)prop-2-enamide?
The InChIKey is TYCYLCXMQUPUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-19(20,21)12-3-4-13-24-14-11-17(23-24)22-18(25)10-7-15-5-8-16(26-2)9-6-15/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-methoxyphenyl)prop-2-enamide?
N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 363.41 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 66929503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).