6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane

C21H22N4O — CID 166490635

IUPAC6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CC2(COC2)C1
InChIInChI=1S/C21H22N4O/c1-14-9-17(3-4-18(14)25-10-21(11-25)12-26-13-21)19-15(2)23-24-20(19)16-5-7-22-8-6-16/h3-9H,10-13H2,1-2H3,(H,23,24)
InChIKeyMNPWWISJEGVYMJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.59
Rot. Bonds3

About 6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane

6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 166490635) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID166490635
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CC2(COC2)C1
InChIInChI=1S/C21H22N4O/c1-14-9-17(3-4-18(14)25-10-21(11-25)12-26-13-21)19-15(2)23-24-20(19)16-5-7-22-8-6-16/h3-9H,10-13H2,1-2H3,(H,23,24)
InChIKeyMNPWWISJEGVYMJ-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane (CID 166490635) is 6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane is Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CC2(COC2)C1.
What is the InChIKey of 6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is MNPWWISJEGVYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-9-17(3-4-18(14)25-10-21(11-25)12-26-13-21)19-15(2)23-24-20(19)16-5-7-22-8-6-16/h3-9H,10-13H2,1-2H3,(H,23,24).
What are the key properties of 6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 346.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 166490635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).