tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate

C20H27ClN4O2 — CID 170548355

IUPACtert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC1CC(n2cc(-c3cccc(Cl)n3)cn2)C1
InChIInChI=1S/C20H27ClN4O2/c1-20(2,3)27-19(26)22-9-5-6-14-10-16(11-14)25-13-15(12-23-25)17-7-4-8-18(21)24-17/h4,7-8,12-14,16H,5-6,9-11H2,1-3H3,(H,22,26)
InChIKeyUATPBHXPMDGJIQ-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.85
Rot. Bonds6

About tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate

tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate (PubChem CID 170548355) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate
PubChem CID170548355
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Nametert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC1CC(n2cc(-c3cccc(Cl)n3)cn2)C1
InChIInChI=1S/C20H27ClN4O2/c1-20(2,3)27-19(26)22-9-5-6-14-10-16(11-14)25-13-15(12-23-25)17-7-4-8-18(21)24-17/h4,7-8,12-14,16H,5-6,9-11H2,1-3H3,(H,22,26)
InChIKeyUATPBHXPMDGJIQ-UHFFFAOYSA-N
XLogP4.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]carbamate
CID 169092427
tert-butyl N-[4-(4-quinoxalin-2-ylpyrazol-1-yl)butyl]carbamate
CID 170778380
3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione
CID 170548013
2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
CID 166993575
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[[2-methyl-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-4-yl]methyl]carbamate
CID 168885330
tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 122472113
tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
CID 171916573
tert-butyl N-[(1-pyrrolidin-3-ylpyrazol-4-yl)methyl]carbamate
CID 175100182
tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90288181
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate (CID 170548355) is tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCC1CC(n2cc(-c3cccc(Cl)n3)cn2)C1.
What is the InChIKey of tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate?
The InChIKey is UATPBHXPMDGJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-20(2,3)27-19(26)22-9-5-6-14-10-16(11-14)25-13-15(12-23-25)17-7-4-8-18(21)24-17/h4,7-8,12-14,16H,5-6,9-11H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate?
tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate has a molecular weight of 390.92 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate is sourced from PubChem (CID 170548355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).