tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate

C25H30ClN3O2 — CID 123653936

IUPACtert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nn(-c3ccc(Cl)cc3)c3c2=CC=CCCC=3)CC1
InChIInChI=1S/C25H30ClN3O2/c1-25(2,3)31-24(30)28-16-14-18(15-17-28)23-21-8-6-4-5-7-9-22(21)29(27-23)20-12-10-19(26)11-13-20/h4,6,8-13,18H,5,7,14-17H2,1-3H3
InChIKeySNPGNIZWJRFTPX-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 123653936) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID123653936
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nn(-c3ccc(Cl)cc3)c3c2=CC=CCCC=3)CC1
InChIInChI=1S/C25H30ClN3O2/c1-25(2,3)31-24(30)28-16-14-18(15-17-28)23-21-8-6-4-5-7-9-22(21)29(27-23)20-12-10-19(26)11-13-20/h4,6,8-13,18H,5,7,14-17H2,1-3H3
InChIKeySNPGNIZWJRFTPX-UHFFFAOYSA-N
XLogP4.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 118166974
tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 145464557
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane
CID 177339560
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350685
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
CID 123907803
tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280465
tert-butyl 4-[4-[(5-chloro-2-methoxyphenyl)carbamoyl]-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350696
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-2-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281099
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 98283377
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate (CID 123653936) is tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nn(-c3ccc(Cl)cc3)c3c2=CC=CCCC=3)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is SNPGNIZWJRFTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-25(2,3)31-24(30)28-16-14-18(15-17-28)23-21-8-6-4-5-7-9-22(21)29(27-23)20-12-10-19(26)11-13-20/h4,6,8-13,18H,5,7,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 439.99 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123653936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).