(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate

C19H12N3O2- — CID 2345073

IUPAC(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[O-]
InChIInChI=1S/C19H13N3O2/c20-12-15(19(23)24)11-16-13-22(17-9-5-2-6-10-17)21-18(16)14-7-3-1-4-8-14/h1-11,13H,(H,23,24)/p-1/b15-11+
InChIKeyGHHHLGXZLLIGQN-RVDMUPIBSA-M
MW314.32 g/mol
LogP2.20
Rot. Bonds4

About (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate

(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate (PubChem CID 2345073) has the molecular formula C19H12N3O2- and a molecular weight of 314.32 g/mol. Its IUPAC name is (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
PubChem CID2345073
Molecular FormulaC19H12N3O2-
Molecular Weight314.32 g/mol
Exact Mass314.09
IUPAC Name(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[O-]
InChIInChI=1S/C19H13N3O2/c20-12-15(19(23)24)11-16-13-22(17-9-5-2-6-10-17)21-18(16)14-7-3-1-4-8-14/h1-11,13H,(H,23,24)/p-1/b15-11+
InChIKeyGHHHLGXZLLIGQN-RVDMUPIBSA-M
XLogP2.20
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2345559
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384864
(E)-2-cyano-N-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 18807337
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 6197113
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393033

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate (CID 2345073) is (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[O-].
What is the InChIKey of (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is GHHHLGXZLLIGQN-RVDMUPIBSA-M. The full InChI is InChI=1S/C19H13N3O2/c20-12-15(19(23)24)11-16-13-22(17-9-5-2-6-10-17)21-18(16)14-7-3-1-4-8-14/h1-11,13H,(H,23,24)/p-1/b15-11+.
What are the key properties of (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 314.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2345073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).