(2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile

C21H21N5O — CID 23528065

IUPAC(2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile
SMILESCN(C)C1=NN(c2ccccc2)C(=O)/C1=C(\C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H21N5O/c1-24(2)16-12-10-15(11-13-16)18(14-22)19-20(25(3)4)23-26(21(19)27)17-8-6-5-7-9-17/h5-13H,1-4H3/b19-18+
InChIKeyJIOLKQKCQPPCRL-VHEBQXMUSA-N
MW359.43 g/mol
LogP2.95
Rot. Bonds3

About (2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile

(2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile (PubChem CID 23528065) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is (2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile
PubChem CID23528065
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name(2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile
SMILESCN(C)C1=NN(c2ccccc2)C(=O)/C1=C(\C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H21N5O/c1-24(2)16-12-10-15(11-13-16)18(14-22)19-20(25(3)4)23-26(21(19)27)17-8-6-5-7-9-17/h5-13H,1-4H3/b19-18+
InChIKeyJIOLKQKCQPPCRL-VHEBQXMUSA-N
XLogP2.95
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.95
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile?
The IUPAC name of (2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile (CID 23528065) is (2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile.
What is the SMILES notation for (2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile?
The canonical SMILES for (2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile is CN(C)C1=NN(c2ccccc2)C(=O)/C1=C(\C#N)c1ccc(N(C)C)cc1.
What is the InChIKey of (2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile?
The InChIKey is JIOLKQKCQPPCRL-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H21N5O/c1-24(2)16-12-10-15(11-13-16)18(14-22)19-20(25(3)4)23-26(21(19)27)17-8-6-5-7-9-17/h5-13H,1-4H3/b19-18+.
What are the key properties of (2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile?
(2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile is sourced from PubChem (CID 23528065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).