methyl 1-propan-2-ylpyrazole-4-carboxylate

C8H12N2O2 — CID 55291716

IUPACmethyl 1-propan-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C8H12N2O2/c1-6(2)10-5-7(4-9-10)8(11)12-3/h4-6H,1-3H3
InChIKeyVKBMNCGUBVUROR-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.25
Rot. Bonds2

About methyl 1-propan-2-ylpyrazole-4-carboxylate

methyl 1-propan-2-ylpyrazole-4-carboxylate (PubChem CID 55291716) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 1-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-propan-2-ylpyrazole-4-carboxylate
PubChem CID55291716
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 1-propan-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C8H12N2O2/c1-6(2)10-5-7(4-9-10)8(11)12-3/h4-6H,1-3H3
InChIKeyVKBMNCGUBVUROR-UHFFFAOYSA-N
XLogP1.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methoxy-1-propan-2-ylpyrazole-4-carboxamide
CID 130683619
N,1-di(propan-2-yl)pyrazole-4-carboxamide
CID 177272297
methyl 1-bromopyrazole-4-carboxylate
CID 151417715
2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone
CID 56760728
ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate
CID 83814581
2-[4-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502866
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide
CID 100906688
methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate
CID 86812919
(1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944073
methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate
CID 171476984
methyl 5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyridine-2-carboxylate
CID 164736655
methyl 5-amino-2-methyl-1-(1-propan-2-ylpyrazol-4-yl)imidazole-4-carboxylate
CID 103545401

Frequently Asked Questions

What is the IUPAC name of methyl 1-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 1-propan-2-ylpyrazole-4-carboxylate (CID 55291716) is methyl 1-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1-propan-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(C(C)C)c1.
What is the InChIKey of methyl 1-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is VKBMNCGUBVUROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(2)10-5-7(4-9-10)8(11)12-3/h4-6H,1-3H3.
What are the key properties of methyl 1-propan-2-ylpyrazole-4-carboxylate?
methyl 1-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 55291716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).