benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate

C19H16N2O2 — CID 123661996

IUPACbenzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate
SMILESO=C(C=Cc1ccn(-c2ccccc2)n1)OCc1ccccc1
InChIInChI=1S/C19H16N2O2/c22-19(23-15-16-7-3-1-4-8-16)12-11-17-13-14-21(20-17)18-9-5-2-6-10-18/h1-14H,15H2
InChIKeyJASJWWKXZMXCTO-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.63
Rot. Bonds5

About benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate

benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate (PubChem CID 123661996) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate
PubChem CID123661996
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Namebenzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate
SMILESO=C(C=Cc1ccn(-c2ccccc2)n1)OCc1ccccc1
InChIInChI=1S/C19H16N2O2/c22-19(23-15-16-7-3-1-4-8-16)12-11-17-13-14-21(20-17)18-9-5-2-6-10-18/h1-14H,15H2
InChIKeyJASJWWKXZMXCTO-UHFFFAOYSA-N
XLogP3.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate?
The IUPAC name of benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate (CID 123661996) is benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate.
What is the SMILES notation for benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate?
The canonical SMILES for benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate is O=C(C=Cc1ccn(-c2ccccc2)n1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate?
The InChIKey is JASJWWKXZMXCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c22-19(23-15-16-7-3-1-4-8-16)12-11-17-13-14-21(20-17)18-9-5-2-6-10-18/h1-14H,15H2.
What are the key properties of benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate?
benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-phenylpyrazol-3-yl)prop-2-enoate is sourced from PubChem (CID 123661996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).