N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine

C28H28N4O3 — CID 3477339

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine
SMILESCOc1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=CN2CCOCC2)cc1OC
InChIInChI=1S/C28H28N4O3/c1-33-24-14-13-22(19-25(24)34-2)26-27(21-9-5-3-6-10-21)30-32(23-11-7-4-8-12-23)28(26)29-20-31-15-17-35-18-16-31/h3-14,19-20H,15-18H2,1-2H3
InChIKeySCLPOEWJWXPDCQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.22
Rot. Bonds7

About N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine

N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine (PubChem CID 3477339) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine
PubChem CID3477339
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine
SMILESCOc1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=CN2CCOCC2)cc1OC
InChIInChI=1S/C28H28N4O3/c1-33-24-14-13-22(19-25(24)34-2)26-27(21-9-5-3-6-10-21)30-32(23-11-7-4-8-12-23)28(26)29-20-31-15-17-35-18-16-31/h3-14,19-20H,15-18H2,1-2H3
InChIKeySCLPOEWJWXPDCQ-UHFFFAOYSA-N
XLogP5.22
TPSA61.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine (CID 3477339) is N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine is COc1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=CN2CCOCC2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine?
The InChIKey is SCLPOEWJWXPDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-33-24-14-13-22(19-25(24)34-2)26-27(21-9-5-3-6-10-21)30-32(23-11-7-4-8-12-23)28(26)29-20-31-15-17-35-18-16-31/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine?
N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine has a molecular weight of 468.56 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-1,3-diphenylpyrazol-5-yl]-1-morpholin-4-ylmethanimine is sourced from PubChem (CID 3477339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).