(E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine

C18H16ClN3O — CID 166187829

IUPAC(E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine
SMILESClc1c(/C=N/OCc2ccccc2)cnn1Cc1ccccc1
InChIInChI=1S/C18H16ClN3O/c19-18-17(12-21-23-14-16-9-5-2-6-10-16)11-20-22(18)13-15-7-3-1-4-8-15/h1-12H,13-14H2/b21-12+
InChIKeyRBDSMUXTOANUHC-CIAFOILYSA-N
MW325.80 g/mol
LogP4.14
Rot. Bonds6

About (E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine

(E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine (PubChem CID 166187829) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is (E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine.

Molecular Properties

Compound Name(E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine
PubChem CID166187829
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name(E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine
SMILESClc1c(/C=N/OCc2ccccc2)cnn1Cc1ccccc1
InChIInChI=1S/C18H16ClN3O/c19-18-17(12-21-23-14-16-9-5-2-6-10-16)11-20-22(18)13-15-7-3-1-4-8-15/h1-12H,13-14H2/b21-12+
InChIKeyRBDSMUXTOANUHC-CIAFOILYSA-N
XLogP4.14
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-benzyl-5-chloropyrazole-4-carbaldehyde
CID 112756362
(E)-1-(3-benzyltriazol-4-yl)-N-phenylmethoxymethanimine
CID 166227001
1-(1-benzylpyrrol-2-yl)-N-phenylmethoxymethanimine
CID 134842088
(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-phenylmethoxymethanimine
CID 46567036
1-(2-methoxyphenyl)-N-phenylmethoxymethanimine
CID 75981021
5-chloro-1-[(4-methylphenyl)methyl]-4-phenylmethoxypyrazole
CID 117232675
(E)-N-[(4-chlorophenyl)methoxy]-1-phenylmethanimine
CID 117060747
trihydroxy-[2-[(E)-phenylmethoxyiminomethyl]phenyl]boranuide
CID 177433206
2-[(E)-phenylmethoxyiminomethyl]benzoic acid
CID 46567047
N-[[4-[(benzylideneamino)oxymethyl]phenyl]methoxy]-1-phenylmethanimine
CID 2457580
(Z)-2,2,2-trichloro-N-phenylmethoxyethanimine
CID 11807168
(E)-N-phenylmethoxy-1-[5-[(E)-phenylmethoxyiminomethyl]furan-2-yl]methanimine
CID 130381597

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine?
The IUPAC name of (E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine (CID 166187829) is (E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine.
What is the SMILES notation for (E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine?
The canonical SMILES for (E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine is Clc1c(/C=N/OCc2ccccc2)cnn1Cc1ccccc1.
What is the InChIKey of (E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine?
The InChIKey is RBDSMUXTOANUHC-CIAFOILYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-18-17(12-21-23-14-16-9-5-2-6-10-16)11-20-22(18)13-15-7-3-1-4-8-15/h1-12H,13-14H2/b21-12+.
What are the key properties of (E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine?
(E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine has a molecular weight of 325.80 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzyl-5-chloropyrazol-4-yl)-N-phenylmethoxymethanimine is sourced from PubChem (CID 166187829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).