3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid

C18H21N3O2 — CID 155237884

IUPAC3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(-c2ccc(N3CC4CC[C@@H]43)cc2)cc1C(=O)O
InChIInChI=1S/C18H21N3O2/c1-11(2)21-17(18(22)23)9-15(19-21)12-3-6-14(7-4-12)20-10-13-5-8-16(13)20/h3-4,6-7,9,11,13,16H,5,8,10H2,1-2H3,(H,22,23)/t13?,16-/m0/s1
InChIKeyXVYVOWRDMCTXTH-VYIIXAMBSA-N
MW311.39 g/mol
LogP3.43
Rot. Bonds4

About 3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid

3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 155237884) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID155237884
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(-c2ccc(N3CC4CC[C@@H]43)cc2)cc1C(=O)O
InChIInChI=1S/C18H21N3O2/c1-11(2)21-17(18(22)23)9-15(19-21)12-3-6-14(7-4-12)20-10-13-5-8-16(13)20/h3-4,6-7,9,11,13,16H,5,8,10H2,1-2H3,(H,22,23)/t13?,16-/m0/s1
InChIKeyXVYVOWRDMCTXTH-VYIIXAMBSA-N
XLogP3.43
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid (CID 155237884) is 3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc(-c2ccc(N3CC4CC[C@@H]43)cc2)cc1C(=O)O.
What is the InChIKey of 3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is XVYVOWRDMCTXTH-VYIIXAMBSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11(2)21-17(18(22)23)9-15(19-21)12-3-6-14(7-4-12)20-10-13-5-8-16(13)20/h3-4,6-7,9,11,13,16H,5,8,10H2,1-2H3,(H,22,23)/t13?,16-/m0/s1.
What are the key properties of 3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid?
3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 311.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-2-azabicyclo[2.2.0]hexan-2-yl]phenyl]-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 155237884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).