methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate

C9H14N2O2 — CID 12564629

IUPACmethyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(C)c1C(C)C
InChIInChI=1S/C9H14N2O2/c1-5(2)7-6(3)10-11-8(7)9(12)13-4/h5H,1-4H3,(H,10,11)
InChIKeyQXUUZCHNHDXMTQ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.63
Rot. Bonds2

About methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate

methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate (PubChem CID 12564629) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate
PubChem CID12564629
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(C)c1C(C)C
InChIInChI=1S/C9H14N2O2/c1-5(2)7-6(3)10-11-8(7)9(12)13-4/h5H,1-4H3,(H,10,11)
InChIKeyQXUUZCHNHDXMTQ-UHFFFAOYSA-N
XLogP1.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate (CID 12564629) is methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate is COC(=O)c1n[nH]c(C)c1C(C)C.
What is the InChIKey of methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate?
The InChIKey is QXUUZCHNHDXMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(2)7-6(3)10-11-8(7)9(12)13-4/h5H,1-4H3,(H,10,11).
What are the key properties of methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate?
methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-propan-2-yl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 12564629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).