4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine

C23H18N4O2 — CID 140679186

IUPAC4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine
SMILES[C-]#[N+]c1c(N)n[nH]c1-c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C23H18N4O2/c1-25-22-21(26-27-23(22)24)17-10-12-18(13-11-17)29-20-9-5-8-19(14-20)28-15-16-6-3-2-4-7-16/h2-14H,15H2,(H3,24,26,27)
InChIKeyIAFSUSNVWMCVMZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.58
Rot. Bonds6

About 4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine

4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine (PubChem CID 140679186) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine
PubChem CID140679186
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine
SMILES[C-]#[N+]c1c(N)n[nH]c1-c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C23H18N4O2/c1-25-22-21(26-27-23(22)24)17-10-12-18(13-11-17)29-20-9-5-8-19(14-20)28-15-16-6-3-2-4-7-16/h2-14H,15H2,(H3,24,26,27)
InChIKeyIAFSUSNVWMCVMZ-UHFFFAOYSA-N
XLogP5.58
TPSA77.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylmethoxyphenoxy)aniline
CID 89036367
ethane;1-methyl-4-(3-phenylmethoxyphenoxy)benzene
CID 142197636
5-(2-chloro-4-phenylmethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
CID 3298518
5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119843
5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-amine
CID 3707491
5-methoxy-2-(3-phenylmethoxyphenoxy)aniline
CID 166611417
1-bromo-3-(4-phenylmethoxyphenoxy)benzene
CID 44818238
1-(dichloromethyl)-3-(4-phenylmethoxyphenoxy)benzene
CID 12765877
4-phenoxy-N-[(3-phenylmethoxyphenyl)methyl]aniline
CID 126128104
5-amino-4-(3-phenylmethoxyphenoxy)-1H-pyrimidin-6-one
CID 146290943
1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine?
The IUPAC name of 4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine (CID 140679186) is 4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine?
The canonical SMILES for 4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine is [C-]#[N+]c1c(N)n[nH]c1-c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine?
The InChIKey is IAFSUSNVWMCVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-25-22-21(26-27-23(22)24)17-10-12-18(13-11-17)29-20-9-5-8-19(14-20)28-15-16-6-3-2-4-7-16/h2-14H,15H2,(H3,24,26,27).
What are the key properties of 4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine?
4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine has a molecular weight of 382.42 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-5-[4-(3-phenylmethoxyphenoxy)phenyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 140679186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).