3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile

C23H21N5O — CID 98514141

IUPAC3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N(CCC#N)CCC#N)cc1
InChIInChI=1S/C23H21N5O/c1-18-22(23(29)28(26-18)21-7-3-2-4-8-21)17-19-9-11-20(12-10-19)27(15-5-13-24)16-6-14-25/h2-4,7-12,17H,5-6,15-16H2,1H3/b22-17+
InChIKeyNIOCVDBIZTZFCE-OQKWZONESA-N
MW383.46 g/mol
LogP4.13
Rot. Bonds7

About 3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile

3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile (PubChem CID 98514141) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile
PubChem CID98514141
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N(CCC#N)CCC#N)cc1
InChIInChI=1S/C23H21N5O/c1-18-22(23(29)28(26-18)21-7-3-2-4-8-21)17-19-9-11-20(12-10-19)27(15-5-13-24)16-6-14-25/h2-4,7-12,17H,5-6,15-16H2,1H3/b22-17+
InChIKeyNIOCVDBIZTZFCE-OQKWZONESA-N
XLogP4.13
TPSA83.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile (CID 98514141) is 3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N(CCC#N)CCC#N)cc1.
What is the InChIKey of 3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile?
The InChIKey is NIOCVDBIZTZFCE-OQKWZONESA-N. The full InChI is InChI=1S/C23H21N5O/c1-18-22(23(29)28(26-18)21-7-3-2-4-8-21)17-19-9-11-20(12-10-19)27(15-5-13-24)16-6-14-25/h2-4,7-12,17H,5-6,15-16H2,1H3/b22-17+.
What are the key properties of 3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile?
3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile has a molecular weight of 383.46 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile is sourced from PubChem (CID 98514141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).