trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid

C13H20N2O2 — CID 178196971

IUPACtrans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cn1cc([C@H]2[C@H](C(=O)O)C2(C)C)cn1
InChIInChI=1S/C13H20N2O2/c1-8(2)6-15-7-9(5-14-15)10-11(12(16)17)13(10,3)4/h5,7-8,10-11H,6H2,1-4H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyQIPUHRIKMCSMDF-WDEREUQCSA-N
MW236.31 g/mol
LogP2.36
Rot. Bonds4

About trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 178196971) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID178196971
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cn1cc([C@H]2[C@H](C(=O)O)C2(C)C)cn1
InChIInChI=1S/C13H20N2O2/c1-8(2)6-15-7-9(5-14-15)10-11(12(16)17)13(10,3)4/h5,7-8,10-11H,6H2,1-4H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyQIPUHRIKMCSMDF-WDEREUQCSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid (CID 178196971) is trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid is CC(C)Cn1cc([C@H]2[C@H](C(=O)O)C2(C)C)cn1.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is QIPUHRIKMCSMDF-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8(2)6-15-7-9(5-14-15)10-11(12(16)17)13(10,3)4/h5,7-8,10-11H,6H2,1-4H3,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-[1-(2-methylpropyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178196971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).