4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid

C11H15N3O2 — CID 138386727

IUPAC4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid
SMILESCC12CC1CN(Cc1cn[nH]c1C(=O)O)C2
InChIInChI=1S/C11H15N3O2/c1-11-2-8(11)5-14(6-11)4-7-3-12-13-9(7)10(15)16/h3,8H,2,4-6H2,1H3,(H,12,13)(H,15,16)
InChIKeySEVCLRQULBAXHM-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.95
Rot. Bonds3

About 4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid

4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 138386727) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID138386727
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid
SMILESCC12CC1CN(Cc1cn[nH]c1C(=O)O)C2
InChIInChI=1S/C11H15N3O2/c1-11-2-8(11)5-14(6-11)4-7-3-12-13-9(7)10(15)16/h3,8H,2,4-6H2,1H3,(H,12,13)(H,15,16)
InChIKeySEVCLRQULBAXHM-UHFFFAOYSA-N
XLogP0.95
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
(3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133132359
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 77094932
4-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 131913931
4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 138378728
4-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56758097
4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 99938873
4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 74237431
4-[[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56717761
4-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 56873635
4-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56752658
4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 134705193

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid (CID 138386727) is 4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid is CC12CC1CN(Cc1cn[nH]c1C(=O)O)C2.
What is the InChIKey of 4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is SEVCLRQULBAXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-11-2-8(11)5-14(6-11)4-7-3-12-13-9(7)10(15)16/h3,8H,2,4-6H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid?
4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 138386727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).