methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate

C11H12N2O2 — CID 66509576

IUPACmethyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cn(C)nc1C1CC1
InChIInChI=1S/C11H12N2O2/c1-13-7-9(5-6-10(14)15-2)11(12-13)8-3-4-8/h7-8H,3-4H2,1-2H3
InChIKeySDBIJAZOXSZKQS-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.82
Rot. Bonds1

About methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate

methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate (PubChem CID 66509576) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate
PubChem CID66509576
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cn(C)nc1C1CC1
InChIInChI=1S/C11H12N2O2/c1-13-7-9(5-6-10(14)15-2)11(12-13)8-3-4-8/h7-8H,3-4H2,1-2H3
InChIKeySDBIJAZOXSZKQS-UHFFFAOYSA-N
XLogP0.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrazole, 5-cyclopropyl-4-ethynyl-1-methyl-
CID 66509540
3-Cyclopropyl-4-ethynyl-1-methyl-1H-pyrazole
CID 66509541
3-ethyl-4-ethynyl-1-methyl-1H-pyrazole
CID 104276778
3-Cyclopropyl-1,4-dimethylpyrazole
CID 19426258
Ethyl 2-(3-cyclopropyl-1H-pyrazol-1-yl)acetate
CID 25247560
1-Cyclopropyl-5-ethyl-4-ethynylpyrazole
CID 57678838
2-(3,4-Diethylpyrazol-1-yl)acetic acid
CID 69328257
5-Cyclopropyl-1,4-dimethylpyrazole
CID 88991708
4-Cyclopropyl-1,3-dimethylpyrazole
CID 117618724
3-Cyclopropyl-4-ethyl-1-methylpyrazole
CID 126759747
3-Cyclopropyl-1-ethyl-4-methylpyrazole;propane
CID 142138571
3-Cyclopropyl-1-ethyl-4-methylpyrazole
CID 142138572

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate (CID 66509576) is methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate is COC(=O)C#Cc1cn(C)nc1C1CC1.
What is the InChIKey of methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate?
The InChIKey is SDBIJAZOXSZKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-13-7-9(5-6-10(14)15-2)11(12-13)8-3-4-8/h7-8H,3-4H2,1-2H3.
What are the key properties of methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate?
methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate has a molecular weight of 204.23 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyclopropyl-1-methylpyrazol-4-yl)prop-2-ynoate is sourced from PubChem (CID 66509576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).