tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate

C17H25ClN4O3 — CID 168687203

IUPACtert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(N3CC(Cl)CC3=O)cn2)CC1
InChIInChI=1S/C17H25ClN4O3/c1-17(2,3)25-16(24)20-6-4-13(5-7-20)22-11-14(9-19-22)21-10-12(18)8-15(21)23/h9,11-13H,4-8,10H2,1-3H3
InChIKeyXGPGDHIKNKDUIZ-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 168687203) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID168687203
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Nametert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(N3CC(Cl)CC3=O)cn2)CC1
InChIInChI=1S/C17H25ClN4O3/c1-17(2,3)25-16(24)20-6-4-13(5-7-20)22-11-14(9-19-22)21-10-12(18)8-15(21)23/h9,11-13H,4-8,10H2,1-3H3
InChIKeyXGPGDHIKNKDUIZ-UHFFFAOYSA-N
XLogP2.80
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 168666228
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CID 169092669
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104584235
tert-butyl 4-(4-azidopyrazol-1-yl)piperidine-1-carboxylate
CID 146276052
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 107253321
tert-butyl 4-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 171392913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 168687203) is tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(N3CC(Cl)CC3=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XGPGDHIKNKDUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O3/c1-17(2,3)25-16(24)20-6-4-13(5-7-20)22-11-14(9-19-22)21-10-12(18)8-15(21)23/h9,11-13H,4-8,10H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 368.87 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168687203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).