tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate

C20H28ClN3O2 — CID 123907803

IUPACtert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
SMILESCN1N=C(C2CCN(C(=O)OC(C)(C)C)CC2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN3O2/c1-20(2,3)26-19(25)24-11-9-14(10-12-24)17-13-18(23(4)22-17)15-5-7-16(21)8-6-15/h5-8,14,18H,9-13H2,1-4H3
InChIKeyMQIMIWCEDIFPLG-UHFFFAOYSA-N
MW377.92 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 123907803) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
PubChem CID123907803
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Nametert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
SMILESCN1N=C(C2CCN(C(=O)OC(C)(C)C)CC2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN3O2/c1-20(2,3)26-19(25)24-11-9-14(10-12-24)17-13-18(23(4)22-17)15-5-7-16(21)8-6-15/h5-8,14,18H,9-13H2,1-4H3
InChIKeyMQIMIWCEDIFPLG-UHFFFAOYSA-N
XLogP4.72
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
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CID 58222053
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
CID 58295133
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 90969331
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate (CID 123907803) is tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate is CN1N=C(C2CCN(C(=O)OC(C)(C)C)CC2)CC1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is MQIMIWCEDIFPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-20(2,3)26-19(25)24-11-9-14(10-12-24)17-13-18(23(4)22-17)15-5-7-16(21)8-6-15/h5-8,14,18H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 377.92 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123907803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).