(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C20H25N3O — CID 60590797

IUPAC(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)/C=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H25N3O/c1-15-20(16(2)22(3)21-15)19(24)12-9-17-7-10-18(11-8-17)23-13-5-4-6-14-23/h7-12H,4-6,13-14H2,1-3H3/b12-9+
InChIKeyVPFYVNFXGNHSCM-FMIVXFBMSA-N
MW323.44 g/mol
LogP3.92
Rot. Bonds4

About (E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 60590797) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID60590797
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C(=O)/C=C/c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H25N3O/c1-15-20(16(2)22(3)21-15)19(24)12-9-17-7-10-18(11-8-17)23-13-5-4-6-14-23/h7-12H,4-6,13-14H2,1-3H3/b12-9+
InChIKeyVPFYVNFXGNHSCM-FMIVXFBMSA-N
XLogP3.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 71834442
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567476
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-3-(4-piperidin-1-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602901
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19582262
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567474
N,N-diethyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 175014113
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 17409784
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 60590797) is (E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1C(=O)/C=C/c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is VPFYVNFXGNHSCM-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H25N3O/c1-15-20(16(2)22(3)21-15)19(24)12-9-17-7-10-18(11-8-17)23-13-5-4-6-14-23/h7-12H,4-6,13-14H2,1-3H3/b12-9+.
What are the key properties of (E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 60590797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).