4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide

C27H26ClFN4O2 — CID 55558122

IUPAC4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1
InChIInChI=1S/C27H26ClFN4O2/c1-17-24(26(28)33(31-17)23-10-6-20(29)7-11-23)14-15-25(34)32(22-12-13-22)16-18-2-4-19(5-3-18)27(35)30-21-8-9-21/h2-7,10-11,14-15,21-22H,8-9,12-13,16H2,1H3,(H,30,35)
InChIKeyADUJGLASEWQDCY-UHFFFAOYSA-N
MW492.98 g/mol
LogP5.07
Rot. Bonds8

About 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide

4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide (PubChem CID 55558122) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
PubChem CID55558122
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC Name4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1
InChIInChI=1S/C27H26ClFN4O2/c1-17-24(26(28)33(31-17)23-10-6-20(29)7-11-23)14-15-25(34)32(22-12-13-22)16-18-2-4-19(5-3-18)27(35)30-21-8-9-21/h2-7,10-11,14-15,21-22H,8-9,12-13,16H2,1H3,(H,30,35)
InChIKeyADUJGLASEWQDCY-UHFFFAOYSA-N
XLogP5.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]benzamide
CID 34179087
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34179282
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755640
N-cyclopropyl-4-[[cyclopropyl-[2-(4-fluorophenyl)acetyl]amino]methyl]benzamide
CID 34178957
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 55372998
N-cyclopropyl-4-[[cyclopropyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]benzamide
CID 33339728
methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate
CID 76877744
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide
CID 25163747
5-chloro-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55893310
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetic acid
CID 9447713
4-[5-acetamido-4-(4-fluorophenyl)-3-methylpyrazol-1-yl]-N-cyclopropylbenzamide
CID 46334938
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34178930

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide (CID 55558122) is 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=CC(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1.
What is the InChIKey of 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The InChIKey is ADUJGLASEWQDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-17-24(26(28)33(31-17)23-10-6-20(29)7-11-23)14-15-25(34)32(22-12-13-22)16-18-2-4-19(5-3-18)27(35)30-21-8-9-21/h2-7,10-11,14-15,21-22H,8-9,12-13,16H2,1H3,(H,30,35).
What are the key properties of 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide has a molecular weight of 492.98 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 55558122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).