(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one

C26H28N4O2 — CID 39566963

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)/C=C/c3c(C)nn(-c4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C26H28N4O2/c1-19-9-11-22(12-10-19)26(32)29-17-15-28(16-18-29)25(31)14-13-24-20(2)27-30(21(24)3)23-7-5-4-6-8-23/h4-14H,15-18H2,1-3H3/b14-13+
InChIKeySVXSSQADKJMWHK-BUHFOSPRSA-N
MW428.54 g/mol
LogP3.80
Rot. Bonds4

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 39566963) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID39566963
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)/C=C/c3c(C)nn(-c4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C26H28N4O2/c1-19-9-11-22(12-10-19)26(32)29-17-15-28(16-18-29)25(31)14-13-24-20(2)27-30(21(24)3)23-7-5-4-6-8-23/h4-14H,15-18H2,1-3H3/b14-13+
InChIKeySVXSSQADKJMWHK-BUHFOSPRSA-N
XLogP3.80
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309323
2-[4-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451790
2-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26783233
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 55807631
(3S)-1-[(Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456193
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 26693311
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9489460
1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55336781
2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 71953038
(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566209
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688388

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 39566963) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(C(=O)N2CCN(C(=O)/C=C/c3c(C)nn(-c4ccccc4)c3C)CC2)cc1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SVXSSQADKJMWHK-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-9-11-22(12-10-19)26(32)29-17-15-28(16-18-29)25(31)14-13-24-20(2)27-30(21(24)3)23-7-5-4-6-8-23/h4-14H,15-18H2,1-3H3/b14-13+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 428.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 39566963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).