4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile

C19H23N5O — CID 134078978

IUPAC4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
SMILESCn1cc(NC2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)cn1
InChIInChI=1S/C19H23N5O/c1-23-13-17(12-21-23)22-16-10-19(25-14-16)6-8-24(9-7-19)18-4-2-15(11-20)3-5-18/h2-5,12-13,16,22H,6-10,14H2,1H3
InChIKeyFSLXLNOHMSUBBI-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.53
Rot. Bonds3

About 4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile

4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile (PubChem CID 134078978) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
PubChem CID134078978
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
SMILESCn1cc(NC2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)cn1
InChIInChI=1S/C19H23N5O/c1-23-13-17(12-21-23)22-16-10-19(25-14-16)6-8-24(9-7-19)18-4-2-15(11-20)3-5-18/h2-5,12-13,16,22H,6-10,14H2,1H3
InChIKeyFSLXLNOHMSUBBI-UHFFFAOYSA-N
XLogP2.53
TPSA66.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile?
The IUPAC name of 4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile (CID 134078978) is 4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile is Cn1cc(NC2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)cn1.
What is the InChIKey of 4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile?
The InChIKey is FSLXLNOHMSUBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-23-13-17(12-21-23)22-16-10-19(25-14-16)6-8-24(9-7-19)18-4-2-15(11-20)3-5-18/h2-5,12-13,16,22H,6-10,14H2,1H3.
What are the key properties of 4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile?
4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile has a molecular weight of 337.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile is sourced from PubChem (CID 134078978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).