methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate

C22H22N2O3 — CID 67680566

IUPACmethyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Cc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C22H22N2O3/c1-16-18(14-24(23-16)19-10-5-4-6-11-19)13-17-9-7-8-12-20(17)21(15-26-2)22(25)27-3/h4-12,14-15H,13H2,1-3H3/b21-15+
InChIKeyWGNMGWLHPZIFNN-RCCKNPSSSA-N
MW362.43 g/mol
LogP3.93
Rot. Bonds6

About methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate (PubChem CID 67680566) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate
PubChem CID67680566
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Cc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C22H22N2O3/c1-16-18(14-24(23-16)19-10-5-4-6-11-19)13-17-9-7-8-12-20(17)21(15-26-2)22(25)27-3/h4-12,14-15H,13H2,1-3H3/b21-15+
InChIKeyWGNMGWLHPZIFNN-RCCKNPSSSA-N
XLogP3.93
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate (CID 67680566) is methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Cc1cn(-c2ccccc2)nc1C.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate?
The InChIKey is WGNMGWLHPZIFNN-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-16-18(14-24(23-16)19-10-5-4-6-11-19)13-17-9-7-8-12-20(17)21(15-26-2)22(25)27-3/h4-12,14-15H,13H2,1-3H3/b21-15+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate has a molecular weight of 362.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 67680566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).