N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline

C23H17F3N4O — CID 3646599

IUPACN-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
SMILESFc1ccc(NN=Cc2cn(-c3ccccc3)nc2-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C23H17F3N4O/c24-18-8-10-19(11-9-18)28-27-14-17-15-30(20-4-2-1-3-5-20)29-22(17)16-6-12-21(13-7-16)31-23(25)26/h1-15,23,28H
InChIKeyMKDMVZTZEALAPQ-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.73
Rot. Bonds7

About N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline

N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline (PubChem CID 3646599) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
PubChem CID3646599
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC NameN-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
SMILESFc1ccc(NN=Cc2cn(-c3ccccc3)nc2-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C23H17F3N4O/c24-18-8-10-19(11-9-18)28-27-14-17-15-30(20-4-2-1-3-5-20)29-22(17)16-6-12-21(13-7-16)31-23(25)26/h1-15,23,28H
InChIKeyMKDMVZTZEALAPQ-UHFFFAOYSA-N
XLogP5.73
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 4155279
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3582553
2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6897229
N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6899688
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2356901
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
N-[(E)-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 21236227
4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2356895
N-benzyl-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine
CID 1243009
1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(3-phenoxyphenyl)methanimine
CID 23992026

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline?
The IUPAC name of N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline (CID 3646599) is N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline.
What is the SMILES notation for N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline?
The canonical SMILES for N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline is Fc1ccc(NN=Cc2cn(-c3ccccc3)nc2-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline?
The InChIKey is MKDMVZTZEALAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c24-18-8-10-19(11-9-18)28-27-14-17-15-30(20-4-2-1-3-5-20)29-22(17)16-6-12-21(13-7-16)31-23(25)26/h1-15,23,28H.
What are the key properties of N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline?
N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline has a molecular weight of 422.41 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-4-fluoroaniline is sourced from PubChem (CID 3646599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).