methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate

C9H13ClN2O2 — CID 84682330

IUPACmethyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C(C)C)nn(C)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-5(2)7-6(9(13)14-4)8(10)12(3)11-7/h5H,1-4H3
InChIKeySVIPXPDEISXGBH-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.98
Rot. Bonds2

About methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate

methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate (PubChem CID 84682330) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate
PubChem CID84682330
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Namemethyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C(C)C)nn(C)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-5(2)7-6(9(13)14-4)8(10)12(3)11-7/h5H,1-4H3
InChIKeySVIPXPDEISXGBH-UHFFFAOYSA-N
XLogP1.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate
CID 84707948
ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
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5-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
CID 111485841
5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
CID 110001623
methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 25248219
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methanone
CID 124611868
(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124688076
5-chloro-N-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 47143740
1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-N-methylmethanamine
CID 83881094
5-chloro-1-methyl-3-propan-2-ylpyrazole-4-sulfonyl chloride
CID 18981626
5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
CID 111478348
methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate (CID 84682330) is methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate is COC(=O)c1c(C(C)C)nn(C)c1Cl.
What is the InChIKey of methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is SVIPXPDEISXGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-5(2)7-6(9(13)14-4)8(10)12(3)11-7/h5H,1-4H3.
What are the key properties of methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate?
methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 216.67 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 84682330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).