1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine

C16H16N4O — CID 103078319

IUPAC1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine
SMILESCn1cc(N)c(Nc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C16H16N4O/c1-20-11-15(17)16(19-20)18-12-6-5-9-14(10-12)21-13-7-3-2-4-8-13/h2-11H,17H2,1H3,(H,18,19)
InChIKeyXSPPWNATJXDQTL-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.54
Rot. Bonds4

About 1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine

1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine (PubChem CID 103078319) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine.

Molecular Properties

Compound Name1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine
PubChem CID103078319
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine
SMILESCn1cc(N)c(Nc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C16H16N4O/c1-20-11-15(17)16(19-20)18-12-6-5-9-14(10-12)21-13-7-3-2-4-8-13/h2-11H,17H2,1H3,(H,18,19)
InChIKeyXSPPWNATJXDQTL-UHFFFAOYSA-N
XLogP3.54
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-bromo-3,5-dimethylphenyl)-1-methylpyrazole-3,4-diamine
CID 107571372
3-N-(4-ethoxy-3-fluorophenyl)-1-methylpyrazole-3,4-diamine
CID 103078820
3-N-(4-methoxy-2-methylphenyl)-1-methylpyrazole-3,4-diamine
CID 103078443
5-iodo-N-(3-phenoxyphenyl)pyrimidin-4-amine
CID 66319058
3-(3-bromophenoxy)-1-methylpyrazol-4-amine
CID 103079054
N-methoxy-3-phenoxyaniline
CID 90688975
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072
3-(3-phenoxyphenoxy)aniline
CID 68727404
4-(3-amino-4-methoxyphenyl)-N-(3-phenoxyphenyl)pyridin-2-amine
CID 59681549
4-N-(6-amino-2-pyridinyl)-6-N-(3-phenoxyphenyl)pyrimidine-4,6-diamine
CID 58442794
iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine
CID 175845402
5-bromo-N-(3-phenoxyphenyl)pyridin-3-amine
CID 104531681

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine?
The IUPAC name of 1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine (CID 103078319) is 1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine.
What is the SMILES notation for 1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine?
The canonical SMILES for 1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine is Cn1cc(N)c(Nc2cccc(Oc3ccccc3)c2)n1.
What is the InChIKey of 1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine?
The InChIKey is XSPPWNATJXDQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-20-11-15(17)16(19-20)18-12-6-5-9-14(10-12)21-13-7-3-2-4-8-13/h2-11H,17H2,1H3,(H,18,19).
What are the key properties of 1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine?
1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine has a molecular weight of 280.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-N-(3-phenoxyphenyl)pyrazole-3,4-diamine is sourced from PubChem (CID 103078319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).