propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate

C16H26N4O3 — CID 3802965

IUPACpropyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate
SMILESCCCOC(=O)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C16H26N4O3/c1-6-10-23-15(22)20-9-7-8-19(20)14(21)12-11-13(16(2,3)4)17-18(12)5/h11H,6-10H2,1-5H3
InChIKeyDVDDEHYWYKXEFZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.33
Rot. Bonds3

About propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate

propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate (PubChem CID 3802965) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate.

Molecular Properties

Compound Namepropyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate
PubChem CID3802965
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Namepropyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate
SMILESCCCOC(=O)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C16H26N4O3/c1-6-10-23-15(22)20-9-7-8-19(20)14(21)12-11-13(16(2,3)4)17-18(12)5/h11H,6-10H2,1-5H3
InChIKeyDVDDEHYWYKXEFZ-UHFFFAOYSA-N
XLogP2.33
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

LmCPB-IN-1
CID 145974244
N,3-ditert-butyl-1-pentylpyrazole-5-carboxamide
CID 141747275
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162665461
methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate
CID 162667765
N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide
CID 162668036
methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 162668127
3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide
CID 162671856
methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 162672230
3-(tert-butyl)-1-methyl-N-morpholino-1H-pyrazole-5-carboxamide
CID 2811170
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
CID 49790489
3-[1-(3-Tert-butyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 3251603
Ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate
CID 46947984

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate?
The IUPAC name of propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate (CID 3802965) is propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate.
What is the SMILES notation for propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate?
The canonical SMILES for propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate is CCCOC(=O)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate?
The InChIKey is DVDDEHYWYKXEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-6-10-23-15(22)20-9-7-8-19(20)14(21)12-11-13(16(2,3)4)17-18(12)5/h11H,6-10H2,1-5H3.
What are the key properties of propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate?
propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate is sourced from PubChem (CID 3802965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).