3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one

C26H17F3N4O3 — CID 71900301

IUPAC3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1C=NNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H17F3N4O3/c27-26(28,29)36-21-12-10-19(11-13-21)31-30-15-18-16-33(20-7-2-1-3-8-20)32-24(18)22-14-17-6-4-5-9-23(17)35-25(22)34/h1-16,31H
InChIKeyFCOIINNFSWIDHF-UHFFFAOYSA-N
MW490.44 g/mol
LogP5.99
Rot. Bonds6

About 3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one

3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one (PubChem CID 71900301) has the molecular formula C26H17F3N4O3 and a molecular weight of 490.44 g/mol. Its IUPAC name is 3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
PubChem CID71900301
Molecular FormulaC26H17F3N4O3
Molecular Weight490.44 g/mol
Exact Mass490.13
IUPAC Name3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1C=NNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H17F3N4O3/c27-26(28,29)36-21-12-10-19(11-13-21)31-30-15-18-16-33(20-7-2-1-3-8-20)32-24(18)22-14-17-6-4-5-9-23(17)35-25(22)34/h1-16,31H
InChIKeyFCOIINNFSWIDHF-UHFFFAOYSA-N
XLogP5.99
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
CID 155815743
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
CID 9014471
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
CID 23797018
3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3586779
3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 2436493
5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 55352870

Frequently Asked Questions

What is the IUPAC name of 3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one (CID 71900301) is 3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1C=NNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one?
The InChIKey is FCOIINNFSWIDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O3/c27-26(28,29)36-21-12-10-19(11-13-21)31-30-15-18-16-33(20-7-2-1-3-8-20)32-24(18)22-14-17-6-4-5-9-23(17)35-25(22)34/h1-16,31H.
What are the key properties of 3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one?
3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one has a molecular weight of 490.44 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 71900301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).