tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate

C12H19N3O2 — CID 122170287

IUPACtert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cn[nH]c1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-6-4-5-10(15)9-7-13-14-8-9/h7-8,10H,4-6H2,1-3H3,(H,13,14)
InChIKeyLBNUWTQWUYDRNB-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate (PubChem CID 122170287) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
PubChem CID122170287
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cn[nH]c1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-6-4-5-10(15)9-7-13-14-8-9/h7-8,10H,4-6H2,1-3H3,(H,13,14)
InChIKeyLBNUWTQWUYDRNB-UHFFFAOYSA-N
XLogP2.48
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,5R)-5-methyl-2-(1H-pyrazol-4-yl)piperidine-1-carboxylate
CID 164752520
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
CID 114986170
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1H-pyrazol-4-yl)pyrrolidine-2-carboxylic acid
CID 165163485
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
tert-butyl 2-(6-methoxy-5-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542392
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate (CID 122170287) is tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cn[nH]c1.
What is the InChIKey of tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is LBNUWTQWUYDRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-6-4-5-10(15)9-7-13-14-8-9/h7-8,10H,4-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 122170287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).