(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine

C23H18ClFN4OS — CID 25148707

IUPAC(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine
SMILESCc1nn(-c2ccccc2)c(Sc2ccc(F)cc2)c1/C=N/OCc1ccc(Cl)nc1
InChIInChI=1S/C23H18ClFN4OS/c1-16-21(14-27-30-15-17-7-12-22(24)26-13-17)23(31-20-10-8-18(25)9-11-20)29(28-16)19-5-3-2-4-6-19/h2-14H,15H2,1H3/b27-14+
InChIKeyBQJGZBZQHDAKJS-MZJWZYIUSA-N
MW452.94 g/mol
LogP6.07
Rot. Bonds7

About (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine

(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine (PubChem CID 25148707) has the molecular formula C23H18ClFN4OS and a molecular weight of 452.94 g/mol. Its IUPAC name is (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine
PubChem CID25148707
Molecular FormulaC23H18ClFN4OS
Molecular Weight452.94 g/mol
Exact Mass452.09
IUPAC Name(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine
SMILESCc1nn(-c2ccccc2)c(Sc2ccc(F)cc2)c1/C=N/OCc1ccc(Cl)nc1
InChIInChI=1S/C23H18ClFN4OS/c1-16-21(14-27-30-15-17-7-12-22(24)26-13-17)23(31-20-10-8-18(25)9-11-20)29(28-16)19-5-3-2-4-6-19/h2-14H,15H2,1H3/b27-14+
InChIKeyBQJGZBZQHDAKJS-MZJWZYIUSA-N
XLogP6.07
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine
CID 25148449
(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-phenylmethoxymethanimine
CID 46567036
3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
CID 20983399
(6-chloro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 31047582
N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 141088217
(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one
CID 51350080
1-(4-fluorophenyl)-N-[(4-fluorophenyl)methoxy]methanimine
CID 76856167
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
2-chloro-5-(chloromethyl)pyridine;(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-phenylethanimine
CID 172923151
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182137
1-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2368370

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
The IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine (CID 25148707) is (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
The canonical SMILES for (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine is Cc1nn(-c2ccccc2)c(Sc2ccc(F)cc2)c1/C=N/OCc1ccc(Cl)nc1.
What is the InChIKey of (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
The InChIKey is BQJGZBZQHDAKJS-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H18ClFN4OS/c1-16-21(14-27-30-15-17-7-12-22(24)26-13-17)23(31-20-10-8-18(25)9-11-20)29(28-16)19-5-3-2-4-6-19/h2-14H,15H2,1H3/b27-14+.
What are the key properties of (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine?
(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine has a molecular weight of 452.94 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine is sourced from PubChem (CID 25148707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).