5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C22H22N6O3 — CID 90118537

IUPAC5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESN#CN1CCOCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H22N6O3/c23-14-27-10-11-30-13-16(12-27)28-21(24)19(22(25)29)20(26-28)15-6-8-18(9-7-15)31-17-4-2-1-3-5-17/h1-9,16H,10-13,24H2,(H2,25,29)
InChIKeyJJGDPGNZXPVTNS-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.38
Rot. Bonds5

About 5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 90118537) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID90118537
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESN#CN1CCOCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H22N6O3/c23-14-27-10-11-30-13-16(12-27)28-21(24)19(22(25)29)20(26-28)15-6-8-18(9-7-15)31-17-4-2-1-3-5-17/h1-9,16H,10-13,24H2,(H2,25,29)
InChIKeyJJGDPGNZXPVTNS-UHFFFAOYSA-N
XLogP2.38
TPSA132.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 90118537) is 5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is N#CN1CCOCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is JJGDPGNZXPVTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c23-14-27-10-11-30-13-16(12-27)28-21(24)19(22(25)29)20(26-28)15-6-8-18(9-7-15)31-17-4-2-1-3-5-17/h1-9,16H,10-13,24H2,(H2,25,29).
What are the key properties of 5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90118537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).