(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide

C25H25N5O2 — CID 86896598

IUPAC(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2c(C)c(C)nn2C)cc1
InChIInChI=1S/C25H25N5O2/c1-17-18(2)27-29(3)25(17)26-23(31)15-12-20-16-30(21-8-6-5-7-9-21)28-24(20)19-10-13-22(32-4)14-11-19/h5-16H,1-4H3,(H,26,31)/b15-12+
InChIKeyBUFFMTABLIZIJW-NTCAYCPXSA-N
MW427.51 g/mol
LogP4.55
Rot. Bonds6

About (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide

(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide (PubChem CID 86896598) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide
PubChem CID86896598
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2c(C)c(C)nn2C)cc1
InChIInChI=1S/C25H25N5O2/c1-17-18(2)27-29(3)25(17)26-23(31)15-12-20-16-30(21-8-6-5-7-9-21)28-24(20)19-10-13-22(32-4)14-11-19/h5-16H,1-4H3,(H,26,31)/b15-12+
InChIKeyBUFFMTABLIZIJW-NTCAYCPXSA-N
XLogP4.55
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32848328
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389924
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2576244
[(1S)-1-cyanoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841935
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328
1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 3994984
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 18830507

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide (CID 86896598) is (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2c(C)c(C)nn2C)cc1.
What is the InChIKey of (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide?
The InChIKey is BUFFMTABLIZIJW-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-17-18(2)27-29(3)25(17)26-23(31)15-12-20-16-30(21-8-6-5-7-9-21)28-24(20)19-10-13-22(32-4)14-11-19/h5-16H,1-4H3,(H,26,31)/b15-12+.
What are the key properties of (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide?
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide has a molecular weight of 427.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 86896598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).