[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate

C30H24N2O3 — CID 5009483

IUPAC[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C2=NN(C(=O)C=Cc3ccccc3)C(c3ccccc3)C2)ccc2ccccc12
InChIInChI=1S/C30H24N2O3/c1-21(33)35-30-25-15-9-8-12-23(25)17-18-26(30)27-20-28(24-13-6-3-7-14-24)32(31-27)29(34)19-16-22-10-4-2-5-11-22/h2-19,28H,20H2,1H3
InChIKeyCLBDJSSKSHESDI-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.16
Rot. Bonds5

About [2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate

[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate (PubChem CID 5009483) has the molecular formula C30H24N2O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
PubChem CID5009483
Molecular FormulaC30H24N2O3
Molecular Weight460.53 g/mol
Exact Mass460.18
IUPAC Name[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C2=NN(C(=O)C=Cc3ccccc3)C(c3ccccc3)C2)ccc2ccccc12
InChIInChI=1S/C30H24N2O3/c1-21(33)35-30-25-15-9-8-12-23(25)17-18-26(30)27-20-28(24-13-6-3-7-14-24)32(31-27)29(34)19-16-22-10-4-2-5-11-22/h2-19,28H,20H2,1H3
InChIKeyCLBDJSSKSHESDI-UHFFFAOYSA-N
XLogP6.16
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 7536953
(E)-1-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 1405659
[4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 40955021
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 1315742
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 2955016
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
(E)-1-[(3S)-5-(5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 136762118
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 126796107
[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 40806082
(E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 7390968
1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 5216035
1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 3738757

Frequently Asked Questions

What is the IUPAC name of [2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The IUPAC name of [2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate (CID 5009483) is [2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate.
What is the SMILES notation for [2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The canonical SMILES for [2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate is CC(=O)Oc1c(C2=NN(C(=O)C=Cc3ccccc3)C(c3ccccc3)C2)ccc2ccccc12.
What is the InChIKey of [2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
The InChIKey is CLBDJSSKSHESDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3/c1-21(33)35-30-25-15-9-8-12-23(25)17-18-26(30)27-20-28(24-13-6-3-7-14-24)32(31-27)29(34)19-16-22-10-4-2-5-11-22/h2-19,28H,20H2,1H3.
What are the key properties of [2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate?
[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate has a molecular weight of 460.53 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate is sourced from PubChem (CID 5009483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).