(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide

C19H13N5O2S — CID 2393033

IUPAC(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)C(N)=S
InChIInChI=1S/C19H13N5O2S/c20-11-14(19(21)27)9-15-12-23(16-6-2-1-3-7-16)22-18(15)13-5-4-8-17(10-13)24(25)26/h1-10,12H,(H2,21,27)/b14-9+
InChIKeyVNBXJFXORKKNCX-NTEUORMPSA-N
MW375.41 g/mol
LogP3.64
Rot. Bonds5

About (E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide

(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide (PubChem CID 2393033) has the molecular formula C19H13N5O2S and a molecular weight of 375.41 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
PubChem CID2393033
Molecular FormulaC19H13N5O2S
Molecular Weight375.41 g/mol
Exact Mass375.08
IUPAC Name(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)C(N)=S
InChIInChI=1S/C19H13N5O2S/c20-11-14(19(21)27)9-15-12-23(16-6-2-1-3-7-16)22-18(15)13-5-4-8-17(10-13)24(25)26/h1-10,12H,(H2,21,27)/b14-9+
InChIKeyVNBXJFXORKKNCX-NTEUORMPSA-N
XLogP3.64
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393024
(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
2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 4990557
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073
N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 4710572
(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 6196231
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile
CID 71602917
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide (CID 2393033) is (E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)C(N)=S.
What is the InChIKey of (E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
The InChIKey is VNBXJFXORKKNCX-NTEUORMPSA-N. The full InChI is InChI=1S/C19H13N5O2S/c20-11-14(19(21)27)9-15-12-23(16-6-2-1-3-7-16)22-18(15)13-5-4-8-17(10-13)24(25)26/h1-10,12H,(H2,21,27)/b14-9+.
What are the key properties of (E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide?
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide has a molecular weight of 375.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide is sourced from PubChem (CID 2393033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).