5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine

C22H22N4O2 — CID 123728013

IUPAC5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine
SMILES[C-]#[N+]c1c(N)c(C2CCOCC2)nn1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H22N4O2/c1-24-22-20(23)21(17-11-13-27-14-12-17)25-26(22)18-7-9-19(10-8-18)28-15-16-5-3-2-4-6-16/h2-10,17H,11-15,23H2
InChIKeyCHHCXMSBASUJNU-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.48
Rot. Bonds5

About 5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine

5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine (PubChem CID 123728013) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine.

Molecular Properties

Compound Name5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine
PubChem CID123728013
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine
SMILES[C-]#[N+]c1c(N)c(C2CCOCC2)nn1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H22N4O2/c1-24-22-20(23)21(17-11-13-27-14-12-17)25-26(22)18-7-9-19(10-8-18)28-15-16-5-3-2-4-6-16/h2-10,17H,11-15,23H2
InChIKeyCHHCXMSBASUJNU-UHFFFAOYSA-N
XLogP4.48
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine?
The IUPAC name of 5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine (CID 123728013) is 5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine.
What is the SMILES notation for 5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine?
The canonical SMILES for 5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine is [C-]#[N+]c1c(N)c(C2CCOCC2)nn1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine?
The InChIKey is CHHCXMSBASUJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-24-22-20(23)21(17-11-13-27-14-12-17)25-26(22)18-7-9-19(10-8-18)28-15-16-5-3-2-4-6-16/h2-10,17H,11-15,23H2.
What are the key properties of 5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine?
5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine has a molecular weight of 374.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-3-(oxan-4-yl)-1-(4-phenylmethoxyphenyl)pyrazol-4-amine is sourced from PubChem (CID 123728013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).