methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate

C13H20N2O2 — CID 130382100

IUPACmethyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate
SMILESCCCC(C)n1nc(C2CC2)cc1C(=O)OC
InChIInChI=1S/C13H20N2O2/c1-4-5-9(2)15-12(13(16)17-3)8-11(14-15)10-6-7-10/h8-10H,4-7H2,1-3H3
InChIKeyGKSUNGJJMDBHQV-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.91
Rot. Bonds5

About methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate

methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate (PubChem CID 130382100) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate
PubChem CID130382100
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate
SMILESCCCC(C)n1nc(C2CC2)cc1C(=O)OC
InChIInChI=1S/C13H20N2O2/c1-4-5-9(2)15-12(13(16)17-3)8-11(14-15)10-6-7-10/h8-10H,4-7H2,1-3H3
InChIKeyGKSUNGJJMDBHQV-UHFFFAOYSA-N
XLogP2.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
CID 587797
1-Methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
CID 3157470
1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
CID 6484132
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate
CID 52921549
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate
CID 52921551
1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
CID 3159609
1-tert-butyl-5-cyclopropyl-1H-pyrazole-3-carboxylic acid
CID 39869049
Ethyl 1-isopropyl-5-methyl-1H-pyrazole-3-carboxylate
CID 23005696
3-cyclopropyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 3159656
Ethyl 1-methyl-5-propyl-1H-pyrazole-3-carboxylate
CID 11805647
1-methyl-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 20549812
Methyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 22167575

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate (CID 130382100) is methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate is CCCC(C)n1nc(C2CC2)cc1C(=O)OC.
What is the InChIKey of methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate?
The InChIKey is GKSUNGJJMDBHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-5-9(2)15-12(13(16)17-3)8-11(14-15)10-6-7-10/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate?
methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-1-pentan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 130382100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).