4-(oxan-2-ylmethyl)-1H-pyrazole

C9H14N2O — CID 91424826

IUPAC4-(oxan-2-ylmethyl)-1H-pyrazole
SMILESc1n[nH]cc1CC1CCCCO1
InChIInChI=1S/C9H14N2O/c1-2-4-12-9(3-1)5-8-6-10-11-7-8/h6-7,9H,1-5H2,(H,10,11)
InChIKeyKVVRENPKCXVDKJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.52
Rot. Bonds2

About 4-(oxan-2-ylmethyl)-1H-pyrazole

4-(oxan-2-ylmethyl)-1H-pyrazole (PubChem CID 91424826) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-(oxan-2-ylmethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(oxan-2-ylmethyl)-1H-pyrazole
PubChem CID91424826
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-(oxan-2-ylmethyl)-1H-pyrazole
SMILESc1n[nH]cc1CC1CCCCO1
InChIInChI=1S/C9H14N2O/c1-2-4-12-9(3-1)5-8-6-10-11-7-8/h6-7,9H,1-5H2,(H,10,11)
InChIKeyKVVRENPKCXVDKJ-UHFFFAOYSA-N
XLogP1.52
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-ylmethyl)-1H-pyrazole?
The IUPAC name of 4-(oxan-2-ylmethyl)-1H-pyrazole (CID 91424826) is 4-(oxan-2-ylmethyl)-1H-pyrazole.
What is the SMILES notation for 4-(oxan-2-ylmethyl)-1H-pyrazole?
The canonical SMILES for 4-(oxan-2-ylmethyl)-1H-pyrazole is c1n[nH]cc1CC1CCCCO1.
What is the InChIKey of 4-(oxan-2-ylmethyl)-1H-pyrazole?
The InChIKey is KVVRENPKCXVDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-4-12-9(3-1)5-8-6-10-11-7-8/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 4-(oxan-2-ylmethyl)-1H-pyrazole?
4-(oxan-2-ylmethyl)-1H-pyrazole has a molecular weight of 166.22 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-ylmethyl)-1H-pyrazole is sourced from PubChem (CID 91424826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).