2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol

C22H21F3N4O — CID 145499512

IUPAC2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol
SMILESC=Nc1c(C)cnn1/C(=C\Cc1ccccc1O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O/c1-15-13-28-29(21(15)26-2)20(12-9-17-5-3-4-6-19(17)30)27-14-16-7-10-18(11-8-16)22(23,24)25/h3-8,10-13,27,30H,2,9,14H2,1H3/b20-12-
InChIKeyXURWYBXQFGIEIA-NDENLUEZSA-N
MW414.43 g/mol
LogP5.08
Rot. Bonds7

About 2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol

2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol (PubChem CID 145499512) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol.

Molecular Properties

Compound Name2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol
PubChem CID145499512
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol
SMILESC=Nc1c(C)cnn1/C(=C\Cc1ccccc1O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O/c1-15-13-28-29(21(15)26-2)20(12-9-17-5-3-4-6-19(17)30)27-14-16-7-10-18(11-8-16)22(23,24)25/h3-8,10-13,27,30H,2,9,14H2,1H3/b20-12-
InChIKeyXURWYBXQFGIEIA-NDENLUEZSA-N
XLogP5.08
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol?
The IUPAC name of 2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol (CID 145499512) is 2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol.
What is the SMILES notation for 2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol?
The canonical SMILES for 2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol is C=Nc1c(C)cnn1/C(=C\Cc1ccccc1O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol?
The InChIKey is XURWYBXQFGIEIA-NDENLUEZSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-15-13-28-29(21(15)26-2)20(12-9-17-5-3-4-6-19(17)30)27-14-16-7-10-18(11-8-16)22(23,24)25/h3-8,10-13,27,30H,2,9,14H2,1H3/b20-12-.
What are the key properties of 2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol?
2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol has a molecular weight of 414.43 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-[4-methyl-5-(methylideneamino)pyrazol-1-yl]-3-[[4-(trifluoromethyl)phenyl]methylamino]prop-2-enyl]phenol is sourced from PubChem (CID 145499512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).