ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C20H17N3O4 — CID 2175221

IUPACethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O4/c1-2-27-19(24)12-11-16-14-22(17-8-4-3-5-9-17)21-20(16)15-7-6-10-18(13-15)23(25)26/h3-14H,2H2,1H3/b12-11-
InChIKeyDGWJWZQKSNYFIL-QXMHVHEDSA-N
MW363.37 g/mol
LogP4.02
Rot. Bonds6

About ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2175221) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID2175221
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Nameethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O4/c1-2-27-19(24)12-11-16-14-22(17-8-4-3-5-9-17)21-20(16)15-7-6-10-18(13-15)23(25)26/h3-14H,2H2,1H3/b12-11-
InChIKeyDGWJWZQKSNYFIL-QXMHVHEDSA-N
XLogP4.02
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2477799
(4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4293724
(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 2398087
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 52658530
1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 1290718
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 4830686
N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3285858
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 3511805
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 156700548
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393033
(E)-N-(3-nitrophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9411141

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2175221) is ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is DGWJWZQKSNYFIL-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-2-27-19(24)12-11-16-14-22(17-8-4-3-5-9-17)21-20(16)15-7-6-10-18(13-15)23(25)26/h3-14H,2H2,1H3/b12-11-.
What are the key properties of ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 363.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2175221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).