tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

C21H33ClN4O3 — CID 146098685

IUPACtert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(Cl)C(=O)N1CCC(c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)CC1
InChIInChI=1S/C21H33ClN4O3/c1-14(22)19(27)25-9-5-15(6-10-25)17-13-18(24-23-17)16-7-11-26(12-8-16)20(28)29-21(2,3)4/h13-16H,5-12H2,1-4H3,(H,23,24)
InChIKeySZRLCZSXQJCGTF-UHFFFAOYSA-N
MW424.97 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 146098685) has the molecular formula C21H33ClN4O3 and a molecular weight of 424.97 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID146098685
Molecular FormulaC21H33ClN4O3
Molecular Weight424.97 g/mol
Exact Mass424.22
IUPAC Nametert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(Cl)C(=O)N1CCC(c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)CC1
InChIInChI=1S/C21H33ClN4O3/c1-14(22)19(27)25-9-5-15(6-10-25)17-13-18(24-23-17)16-7-11-26(12-8-16)20(28)29-21(2,3)4/h13-16H,5-12H2,1-4H3,(H,23,24)
InChIKeySZRLCZSXQJCGTF-UHFFFAOYSA-N
XLogP3.86
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 23531038
tert-butyl 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 66486974
tert-butyl 4-(1H-pyrazolo[4,3-c]pyridin-6-yl)piperidine-1-carboxylate
CID 168797532
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 165440433
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292754
tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-(3-propan-2-yl-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate
CID 155226203

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 146098685) is tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(Cl)C(=O)N1CCC(c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is SZRLCZSXQJCGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O3/c1-14(22)19(27)25-9-5-15(6-10-25)17-13-18(24-23-17)16-7-11-26(12-8-16)20(28)29-21(2,3)4/h13-16H,5-12H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 424.97 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146098685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).