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

C12H18N2O3 — CID 159023175

IUPACtrans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCCCOCCn1cc([C@H]2C[C@@H]2C(=O)O)cn1
InChIInChI=1S/C12H18N2O3/c1-2-4-17-5-3-14-8-9(7-13-14)10-6-11(10)12(15)16/h7-8,10-11H,2-6H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyJTYNEILNMFYWOI-MNOVXSKESA-N
MW238.29 g/mol
LogP1.50
Rot. Bonds7

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

trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 159023175) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID159023175
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametrans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCCCOCCn1cc([C@H]2C[C@@H]2C(=O)O)cn1
InChIInChI=1S/C12H18N2O3/c1-2-4-17-5-3-14-8-9(7-13-14)10-6-11(10)12(15)16/h7-8,10-11H,2-6H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyJTYNEILNMFYWOI-MNOVXSKESA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid (CID 159023175) is trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid is CCCOCCn1cc([C@H]2C[C@@H]2C(=O)O)cn1.
What is the InChIKey of trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is JTYNEILNMFYWOI-MNOVXSKESA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-4-17-5-3-14-8-9(7-13-14)10-6-11(10)12(15)16/h7-8,10-11H,2-6H2,1H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159023175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).