2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile

C15H13N3O2 — CID 166232831

IUPAC2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile
SMILESCOc1ccc(C(=O)/C=C/c2cn[nH]c2)cc1CC#N
InChIInChI=1S/C15H13N3O2/c1-20-15-5-3-12(8-13(15)6-7-16)14(19)4-2-11-9-17-18-10-11/h2-5,8-10H,6H2,1H3,(H,17,18)/b4-2+
InChIKeySNWLWIWBMFHKOA-DUXPYHPUSA-N
MW267.29 g/mol
LogP2.38
Rot. Bonds5

About 2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile

2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile (PubChem CID 166232831) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile
PubChem CID166232831
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile
SMILESCOc1ccc(C(=O)/C=C/c2cn[nH]c2)cc1CC#N
InChIInChI=1S/C15H13N3O2/c1-20-15-5-3-12(8-13(15)6-7-16)14(19)4-2-11-9-17-18-10-11/h2-5,8-10H,6H2,1H3,(H,17,18)/b4-2+
InChIKeySNWLWIWBMFHKOA-DUXPYHPUSA-N
XLogP2.38
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133
diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium
CID 8829895
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid
CID 126826947
(E)-3-(4-methoxyphenyl)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8830045
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19559421

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile (CID 166232831) is 2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile is COc1ccc(C(=O)/C=C/c2cn[nH]c2)cc1CC#N.
What is the InChIKey of 2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile?
The InChIKey is SNWLWIWBMFHKOA-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-15-5-3-12(8-13(15)6-7-16)14(19)4-2-11-9-17-18-10-11/h2-5,8-10H,6H2,1H3,(H,17,18)/b4-2+.
What are the key properties of 2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile?
2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile is sourced from PubChem (CID 166232831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).