3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide

C26H30FN5O — CID 72684598

IUPAC3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide
SMILESCN1CCN(CCCNC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5O/c1-30-16-18-31(19-17-30)15-5-14-28-25(33)13-10-22-20-32(24-6-3-2-4-7-24)29-26(22)21-8-11-23(27)12-9-21/h2-4,6-13,20H,5,14-19H2,1H3,(H,28,33)
InChIKeyIYSFGOGPKJXDAY-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.45
Rot. Bonds8

About 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide

3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide (PubChem CID 72684598) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide
PubChem CID72684598
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide
SMILESCN1CCN(CCCNC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5O/c1-30-16-18-31(19-17-30)15-5-14-28-25(33)13-10-22-20-32(24-6-3-2-4-7-24)29-26(22)21-8-11-23(27)12-9-21/h2-4,6-13,20H,5,14-19H2,1H3,(H,28,33)
InChIKeyIYSFGOGPKJXDAY-UHFFFAOYSA-N
XLogP3.45
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide
CID 60555560
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 7924061
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2423996
N-[3-(4-methylpiperazin-1-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 60606127
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 56547615
ethyl N-[2-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557533
(E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 55819121

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide (CID 72684598) is 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide is CN1CCN(CCCNC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide?
The InChIKey is IYSFGOGPKJXDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-30-16-18-31(19-17-30)15-5-14-28-25(33)13-10-22-20-32(24-6-3-2-4-7-24)29-26(22)21-8-11-23(27)12-9-21/h2-4,6-13,20H,5,14-19H2,1H3,(H,28,33).
What are the key properties of 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide?
3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide has a molecular weight of 447.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 72684598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).