trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid

C12H16N2O3 — CID 99993401

IUPACtrans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)[C@@H]2C[C@H]2C(=O)O)cn1
InChIInChI=1S/C12H16N2O3/c1-7(2)5-14-6-8(4-13-14)11(15)9-3-10(9)12(16)17/h4,6-7,9-10H,3,5H2,1-2H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyATNAUUTWMNQNCZ-NXEZZACHSA-N
MW236.27 g/mol
LogP1.44
Rot. Bonds5

About trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 99993401) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID99993401
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nametrans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)[C@@H]2C[C@H]2C(=O)O)cn1
InChIInChI=1S/C12H16N2O3/c1-7(2)5-14-6-8(4-13-14)11(15)9-3-10(9)12(16)17/h4,6-7,9-10H,3,5H2,1-2H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyATNAUUTWMNQNCZ-NXEZZACHSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid (CID 99993401) is trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid is CC(C)Cn1cc(C(=O)[C@@H]2C[C@H]2C(=O)O)cn1.
What is the InChIKey of trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is ATNAUUTWMNQNCZ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(2)5-14-6-8(4-13-14)11(15)9-3-10(9)12(16)17/h4,6-7,9-10H,3,5H2,1-2H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[1-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.44, 5 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-(2-methylpropyl)pyrazole-4-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 99993401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).