2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc

C22H24N4O2Zn — CID 135450838

IUPAC2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc
SMILESC/C(O)=C/C(C)=N/c1c(C)n(C)n(-c2ccccc2)/c1=N\c1ccccc1O.[Zn]
InChIInChI=1S/C22H24N4O2.Zn/c1-15(14-16(2)27)23-21-17(3)25(4)26(18-10-6-5-7-11-18)22(21)24-19-12-8-9-13-20(19)28;/h5-14,27-28H,1-4H3;/b16-14-,23-15+,24-22-;
InChIKeySARMMCHMADVPPZ-YESPKBQGSA-N
MW441.85 g/mol
LogP4.61
Rot. Bonds4

About 2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc

2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc (PubChem CID 135450838) has the molecular formula C22H24N4O2Zn and a molecular weight of 441.85 g/mol. Its IUPAC name is 2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc.

Molecular Properties

Compound Name2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc
PubChem CID135450838
Molecular FormulaC22H24N4O2Zn
Molecular Weight441.85 g/mol
Exact Mass440.12
IUPAC Name2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc
SMILESC/C(O)=C/C(C)=N/c1c(C)n(C)n(-c2ccccc2)/c1=N\c1ccccc1O.[Zn]
InChIInChI=1S/C22H24N4O2.Zn/c1-15(14-16(2)27)23-21-17(3)25(4)26(18-10-6-5-7-11-18)22(21)24-19-12-8-9-13-20(19)28;/h5-14,27-28H,1-4H3;/b16-14-,23-15+,24-22-;
InChIKeySARMMCHMADVPPZ-YESPKBQGSA-N
XLogP4.61
TPSA75.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate
CID 10961957
zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate
CID 24757096
(2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid
CID 136798533
4-[1-(2,5-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135857168
4-[(8-hydroxyquinolin-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 137274143
[(Z)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]thiourea
CID 102236135
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)
CID 135874456
4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol
CID 171347750
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate
CID 135932475
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc?
The IUPAC name of 2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc (CID 135450838) is 2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc.
What is the SMILES notation for 2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc?
The canonical SMILES for 2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc is C/C(O)=C/C(C)=N/c1c(C)n(C)n(-c2ccccc2)/c1=N\c1ccccc1O.[Zn].
What is the InChIKey of 2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc?
The InChIKey is SARMMCHMADVPPZ-YESPKBQGSA-N. The full InChI is InChI=1S/C22H24N4O2.Zn/c1-15(14-16(2)27)23-21-17(3)25(4)26(18-10-6-5-7-11-18)22(21)24-19-12-8-9-13-20(19)28;/h5-14,27-28H,1-4H3;/b16-14-,23-15+,24-22-;.
What are the key properties of 2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc?
2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc has a molecular weight of 441.85 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc is sourced from PubChem (CID 135450838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).