methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate

C12H17N3O3 — CID 168693018

IUPACmethyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cnn(C(C)C)c2)C1
InChIInChI=1S/C12H17N3O3/c1-8(2)15-7-10(5-13-15)14-6-9(4-11(14)16)12(17)18-3/h5,7-9H,4,6H2,1-3H3
InChIKeyQROHDXXTEBEFGF-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.99
Rot. Bonds3

About methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate

methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate (PubChem CID 168693018) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate
PubChem CID168693018
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cnn(C(C)C)c2)C1
InChIInChI=1S/C12H17N3O3/c1-8(2)15-7-10(5-13-15)14-6-9(4-11(14)16)12(17)18-3/h5,7-9H,4,6H2,1-3H3
InChIKeyQROHDXXTEBEFGF-UHFFFAOYSA-N
XLogP0.99
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 125424343
N-(cyclopropylmethyl)-5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 71830371
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
4-(4-benzylpiperidine-1-carbonyl)-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-2-one
CID 71830375
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 10084873
methyl 5-oxo-1-pyridin-3-ylpyrrolidine-3-carboxylate
CID 50873886
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752
[5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168672716
methyl 5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidine-3-carboxylate
CID 168694036
methyl 1-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695182
methyl 1-(6-fluoro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694749

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate (CID 168693018) is methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cnn(C(C)C)c2)C1.
What is the InChIKey of methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is QROHDXXTEBEFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)15-7-10(5-13-15)14-6-9(4-11(14)16)12(17)18-3/h5,7-9H,4,6H2,1-3H3.
What are the key properties of methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate?
methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 168693018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).