(Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide

C18H19N5O3 — CID 137183720

IUPAC(Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide
SMILES[H]/N=C(CC#N)/C(C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O
InChIInChI=1S/C18H19N5O3/c1-11-16(21-17(25)15(12(2)24)14(20)9-10-19)18(26)23(22(11)3)13-7-5-4-6-8-13/h4-8,20,24H,9H2,1-3H3,(H,21,25)/b15-12-,20-14+
InChIKeyXHWIADAFVLKYSC-FQJRYBMTSA-N
MW353.38 g/mol
LogP2.19
Rot. Bonds5

About (Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide

(Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide (PubChem CID 137183720) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is (Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide
PubChem CID137183720
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name(Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide
SMILES[H]/N=C(CC#N)/C(C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O
InChIInChI=1S/C18H19N5O3/c1-11-16(21-17(25)15(12(2)24)14(20)9-10-19)18(26)23(22(11)3)13-7-5-4-6-8-13/h4-8,20,24H,9H2,1-3H3,(H,21,25)/b15-12-,20-14+
InChIKeyXHWIADAFVLKYSC-FQJRYBMTSA-N
XLogP2.19
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-morpholin-4-yl-2-sulfanylideneacetamide
CID 91902509
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 9447246
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 91302146

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide (CID 137183720) is (Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide is [H]/N=C(CC#N)/C(C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O.
What is the InChIKey of (Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide?
The InChIKey is XHWIADAFVLKYSC-FQJRYBMTSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-11-16(21-17(25)15(12(2)24)14(20)9-10-19)18(26)23(22(11)3)13-7-5-4-6-8-13/h4-8,20,24H,9H2,1-3H3,(H,21,25)/b15-12-,20-14+.
What are the key properties of (Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide?
(Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide has a molecular weight of 353.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide is sourced from PubChem (CID 137183720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).