(Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen

C22H34N4O — CID 168937963

IUPAC(Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen
SMILESCCN(CC)CCNc1cccc(/C=C(/C(=O)C(C)(C)C)n2cccn2)c1.[H][H]
InChIInChI=1S/C22H32N4O.H2/c1-6-25(7-2)15-13-23-19-11-8-10-18(16-19)17-20(21(27)22(3,4)5)26-14-9-12-24-26;/h8-12,14,16-17,23H,6-7,13,15H2,1-5H3;1H/b20-17-;
InChIKeyJDOZKVKMCGOJAP-BZHDPTRRSA-N
MW370.54 g/mol
LogP4.50
Rot. Bonds9

About (Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen

(Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen (PubChem CID 168937963) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is (Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen.

Molecular Properties

Compound Name(Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen
PubChem CID168937963
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name(Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen
SMILESCCN(CC)CCNc1cccc(/C=C(/C(=O)C(C)(C)C)n2cccn2)c1.[H][H]
InChIInChI=1S/C22H32N4O.H2/c1-6-25(7-2)15-13-23-19-11-8-10-18(16-19)17-20(21(27)22(3,4)5)26-14-9-12-24-26;/h8-12,14,16-17,23H,6-7,13,15H2,1-5H3;1H/b20-17-;
InChIKeyJDOZKVKMCGOJAP-BZHDPTRRSA-N
XLogP4.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen?
The IUPAC name of (Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen (CID 168937963) is (Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen.
What is the SMILES notation for (Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen?
The canonical SMILES for (Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen is CCN(CC)CCNc1cccc(/C=C(/C(=O)C(C)(C)C)n2cccn2)c1.[H][H].
What is the InChIKey of (Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen?
The InChIKey is JDOZKVKMCGOJAP-BZHDPTRRSA-N. The full InChI is InChI=1S/C22H32N4O.H2/c1-6-25(7-2)15-13-23-19-11-8-10-18(16-19)17-20(21(27)22(3,4)5)26-14-9-12-24-26;/h8-12,14,16-17,23H,6-7,13,15H2,1-5H3;1H/b20-17-;.
What are the key properties of (Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen?
(Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen has a molecular weight of 370.54 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[2-(diethylamino)ethylamino]phenyl]-4,4-dimethyl-2-pyrazol-1-ylpent-1-en-3-one;molecular hydrogen is sourced from PubChem (CID 168937963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).