5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane

C9H13N3O — CID 130710664

IUPAC5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane
SMILESc1n[nH]cc1CN1CCOC2CC21
InChIInChI=1S/C9H13N3O/c1-2-13-9-3-8(9)12(1)6-7-4-10-11-5-7/h4-5,8-9H,1-3,6H2,(H,10,11)
InChIKeyCPWNYWSAMPLACB-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.38
Rot. Bonds2

About 5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane

5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane (PubChem CID 130710664) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane
PubChem CID130710664
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane
SMILESc1n[nH]cc1CN1CCOC2CC21
InChIInChI=1S/C9H13N3O/c1-2-13-9-3-8(9)12(1)6-7-4-10-11-5-7/h4-5,8-9H,1-3,6H2,(H,10,11)
InChIKeyCPWNYWSAMPLACB-UHFFFAOYSA-N
XLogP0.38
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(pyrazol-1-ylmethyl)-4-(1H-pyrazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155875983
4-(1H-pyrazol-4-ylmethyl)morpholine-3-carboxylic acid
CID 130569431
(4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124522318
2-[[(4aR,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-N,N-dimethylacetamide
CID 98815906
N,N-dimethyl-2-[[4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]acetamide
CID 131641887
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
5-(3-fluoropropyl)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 130934127
4-benzyl-6-(5-chloropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71970383
(4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124817524
2-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)ethanamine
CID 122687134
5-(1H-pyrazol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 130165446
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379441

Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The IUPAC name of 5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane (CID 130710664) is 5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The canonical SMILES for 5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane is c1n[nH]cc1CN1CCOC2CC21.
What is the InChIKey of 5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The InChIKey is CPWNYWSAMPLACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-13-9-3-8(9)12(1)6-7-4-10-11-5-7/h4-5,8-9H,1-3,6H2,(H,10,11).
What are the key properties of 5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane has a molecular weight of 179.22 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-4-ylmethyl)-2-oxa-5-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 130710664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).