2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane

C21H22N4O — CID 166490672

IUPAC2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane
SMILESCc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOC3)C2)cc1
InChIInChI=1S/C21H22N4O/c1-15-19(20(24-23-15)17-6-9-22-10-7-17)16-2-4-18(5-3-16)25-12-21(13-25)8-11-26-14-21/h2-7,9-10H,8,11-14H2,1H3,(H,23,24)
InChIKeyACLRNCDEYTZTFX-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.67
Rot. Bonds3

About 2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane

2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane (PubChem CID 166490672) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane
PubChem CID166490672
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane
SMILESCc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOC3)C2)cc1
InChIInChI=1S/C21H22N4O/c1-15-19(20(24-23-15)17-6-9-22-10-7-17)16-2-4-18(5-3-16)25-12-21(13-25)8-11-26-14-21/h2-7,9-10H,8,11-14H2,1H3,(H,23,24)
InChIKeyACLRNCDEYTZTFX-UHFFFAOYSA-N
XLogP3.67
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane?
The IUPAC name of 2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane (CID 166490672) is 2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for 2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane is Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOC3)C2)cc1.
What is the InChIKey of 2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane?
The InChIKey is ACLRNCDEYTZTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-19(20(24-23-15)17-6-9-22-10-7-17)16-2-4-18(5-3-16)25-12-21(13-25)8-11-26-14-21/h2-7,9-10H,8,11-14H2,1H3,(H,23,24).
What are the key properties of 2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane?
2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane has a molecular weight of 346.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-6-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 166490672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).