N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine

C21H17N3OS — CID 10970412

IUPACN-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine
SMILESC(=N/c1ccccc1-c1cnn(OCc2ccccc2)c1)\c1cccs1
InChIInChI=1S/C21H17N3OS/c1-2-7-17(8-3-1)16-25-24-15-18(13-23-24)20-10-4-5-11-21(20)22-14-19-9-6-12-26-19/h1-15H,16H2/b22-14+
InChIKeyCGWQQJVCVDCQSU-HYARGMPZSA-N
MW359.45 g/mol
LogP4.99
Rot. Bonds6

About N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine

N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine (PubChem CID 10970412) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine.

Molecular Properties

Compound NameN-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine
PubChem CID10970412
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC NameN-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine
SMILESC(=N/c1ccccc1-c1cnn(OCc2ccccc2)c1)\c1cccs1
InChIInChI=1S/C21H17N3OS/c1-2-7-17(8-3-1)16-25-24-15-18(13-23-24)20-10-4-5-11-21(20)22-14-19-9-6-12-26-19/h1-15H,16H2/b22-14+
InChIKeyCGWQQJVCVDCQSU-HYARGMPZSA-N
XLogP4.99
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Phenylmethoxy-5-thiophen-2-ylpyrazole
CID 11086368
1-(2-Thiophen-2-ylethoxy)indazole
CID 123952033
1-Phenylmethoxy-4-thiophen-2-ylpyrazole
CID 10658740
N-phenylmethoxy-1-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanamine
CID 82709056

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine?
The IUPAC name of N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine (CID 10970412) is N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine.
What is the SMILES notation for N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine?
The canonical SMILES for N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine is C(=N/c1ccccc1-c1cnn(OCc2ccccc2)c1)\c1cccs1.
What is the InChIKey of N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine?
The InChIKey is CGWQQJVCVDCQSU-HYARGMPZSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-2-7-17(8-3-1)16-25-24-15-18(13-23-24)20-10-4-5-11-21(20)22-14-19-9-6-12-26-19/h1-15H,16H2/b22-14+.
What are the key properties of N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine?
N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine has a molecular weight of 359.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-phenylmethoxypyrazol-4-yl)phenyl]-1-thiophen-2-ylmethanimine is sourced from PubChem (CID 10970412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).