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

C26H22N2O3 — CID 7536953

IUPAC[2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C1=NN(C(=O)/C=C/c2ccccc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C26H22N2O3/c1-19(29)31-25-15-9-8-14-22(25)23-18-24(21-12-6-3-7-13-21)28(27-23)26(30)17-16-20-10-4-2-5-11-20/h2-17,24H,18H2,1H3/b17-16+/t24-/m1/s1
InChIKeyNBHUZZWIEJRLIX-GQRCBVMOSA-N
MW410.47 g/mol
LogP5.00
Rot. Bonds5

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

[2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate (PubChem CID 7536953) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
PubChem CID7536953
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name[2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C1=NN(C(=O)/C=C/c2ccccc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C26H22N2O3/c1-19(29)31-25-15-9-8-14-22(25)23-18-24(21-12-6-3-7-13-21)28(27-23)26(30)17-16-20-10-4-2-5-11-20/h2-17,24H,18H2,1H3/b17-16+/t24-/m1/s1
InChIKeyNBHUZZWIEJRLIX-GQRCBVMOSA-N
XLogP5.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.00
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

(E)-1-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 1405659
[2-[3-phenyl-2-(3-phenylprop-2-enoyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 5009483
[4-chloro-2-[(3S)-3-(4-methoxyphenyl)-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 40955021
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 126796107
(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
[2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate
CID 101489179
(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-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 3738757
[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 7530281
[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3253484
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate?
The IUPAC name of [2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate (CID 7536953) is [2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate.
What is the SMILES notation for [2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate?
The canonical SMILES for [2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate is CC(=O)Oc1ccccc1C1=NN(C(=O)/C=C/c2ccccc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of [2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate?
The InChIKey is NBHUZZWIEJRLIX-GQRCBVMOSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-19(29)31-25-15-9-8-14-22(25)23-18-24(21-12-6-3-7-13-21)28(27-23)26(30)17-16-20-10-4-2-5-11-20/h2-17,24H,18H2,1H3/b17-16+/t24-/m1/s1.
What are the key properties of [2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate?
[2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate has a molecular weight of 410.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate is sourced from PubChem (CID 7536953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).