(E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide

C17H15N5O — CID 47074398

IUPAC(E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(C#N)cc2)n(CCC#N)n1
InChIInChI=1S/C17H15N5O/c1-13-11-16(22(21-13)10-2-9-18)20-17(23)8-7-14-3-5-15(12-19)6-4-14/h3-8,11H,2,10H2,1H3,(H,20,23)/b8-7+
InChIKeyUIOXKUFYHYTBMZ-BQYQJAHWSA-N
MW305.34 g/mol
LogP2.63
Rot. Bonds5

About (E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide

(E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide (PubChem CID 47074398) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is (E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide
PubChem CID47074398
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name(E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(C#N)cc2)n(CCC#N)n1
InChIInChI=1S/C17H15N5O/c1-13-11-16(22(21-13)10-2-9-18)20-17(23)8-7-14-3-5-15(12-19)6-4-14/h3-8,11H,2,10H2,1H3,(H,20,23)/b8-7+
InChIKeyUIOXKUFYHYTBMZ-BQYQJAHWSA-N
XLogP2.63
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(4-cyanophenoxy)propanamide
CID 51096801
1-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-cyclopropylurea
CID 47200898
(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 71943624
5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 47785354
2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
CID 47017202
(E)-3-(4-cyanophenyl)-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9096818
(E)-3-(4-cyanophenyl)-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]prop-2-enamide
CID 51098152
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
(E)-3-(4-cyanophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24635317
(E)-3-(4-cyanophenyl)-N-(1H-pyrazol-4-yl)prop-2-enamide
CID 43540424
2-(6-chloroindol-1-yl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]acetamide
CID 51096811

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide (CID 47074398) is (E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc(C#N)cc2)n(CCC#N)n1.
What is the InChIKey of (E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide?
The InChIKey is UIOXKUFYHYTBMZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15N5O/c1-13-11-16(22(21-13)10-2-9-18)20-17(23)8-7-14-3-5-15(12-19)6-4-14/h3-8,11H,2,10H2,1H3,(H,20,23)/b8-7+.
What are the key properties of (E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide?
(E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide has a molecular weight of 305.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-(4-cyanophenyl)prop-2-enamide is sourced from PubChem (CID 47074398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).