3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide

C23H22ClFN4O2 — CID 55768473

IUPAC3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)Nc1cc(C(N)=O)cc(F)c1C
InChIInChI=1S/C23H22ClFN4O2/c1-13-20(25)10-17(23(26)31)11-21(13)27-22(30)9-8-18-14(2)28-29(15(18)3)12-16-6-4-5-7-19(16)24/h4-11H,12H2,1-3H3,(H2,26,31)(H,27,30)/b9-8+
InChIKeyKUVAMQSNZPBUHP-CMDGGOBGSA-N
MW440.91 g/mol
LogP4.40
Rot. Bonds6

About 3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide

3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide (PubChem CID 55768473) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
PubChem CID55768473
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)Nc1cc(C(N)=O)cc(F)c1C
InChIInChI=1S/C23H22ClFN4O2/c1-13-20(25)10-17(23(26)31)11-21(13)27-22(30)9-8-18-14(2)28-29(15(18)3)12-16-6-4-5-7-19(16)24/h4-11H,12H2,1-3H3,(H2,26,31)(H,27,30)/b9-8+
InChIKeyKUVAMQSNZPBUHP-CMDGGOBGSA-N
XLogP4.40
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 29463473
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 27163435
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42004693
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 71844262
2-[[(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
CID 78828648
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767563
methyl 2-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-4-methylpentanoate
CID 55428260
N'-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9120759
(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 8858500
(2-amino-2-oxo-1-phenylethyl) (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600960
3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
CID 75526011

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide (CID 55768473) is 3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)Nc1cc(C(N)=O)cc(F)c1C.
What is the InChIKey of 3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide?
The InChIKey is KUVAMQSNZPBUHP-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-13-20(25)10-17(23(26)31)11-21(13)27-22(30)9-8-18-14(2)28-29(15(18)3)12-16-6-4-5-7-19(16)24/h4-11H,12H2,1-3H3,(H2,26,31)(H,27,30)/b9-8+.
What are the key properties of 3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide?
3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide has a molecular weight of 440.91 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 55768473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).