trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid

C12H16N2O3 — CID 139468907

IUPACtrans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1ccn(C2CCCCO2)n1
InChIInChI=1S/C12H16N2O3/c15-12(16)9-7-8(9)10-4-5-14(13-10)11-3-1-2-6-17-11/h4-5,8-9,11H,1-3,6-7H2,(H,15,16)/t8-,9-,11?/m1/s1
InChIKeyMQVWYSXNLLYZST-RUZZIDMASA-N
MW236.27 g/mol
LogP1.77
Rot. Bonds3

About trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 139468907) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid
PubChem CID139468907
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nametrans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1ccn(C2CCCCO2)n1
InChIInChI=1S/C12H16N2O3/c15-12(16)9-7-8(9)10-4-5-14(13-10)11-3-1-2-6-17-11/h4-5,8-9,11H,1-3,6-7H2,(H,15,16)/t8-,9-,11?/m1/s1
InChIKeyMQVWYSXNLLYZST-RUZZIDMASA-N
XLogP1.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 139468895
3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
[1-(oxan-2-yl)pyrazol-3-yl]-pyridin-4-ylmethanone
CID 163570904
3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole
CID 90437226
trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 139468679
2-[1-(oxan-2-yl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 174999751
benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid
CID 86713080
2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline
CID 169085949
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
CID 129390500
8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 171590857
[1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 162683794

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid (CID 139468907) is trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1c1ccn(C2CCCCO2)n1.
What is the InChIKey of trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is MQVWYSXNLLYZST-RUZZIDMASA-N. The full InChI is InChI=1S/C12H16N2O3/c15-12(16)9-7-8(9)10-4-5-14(13-10)11-3-1-2-6-17-11/h4-5,8-9,11H,1-3,6-7H2,(H,15,16)/t8-,9-,11?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139468907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).