tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate

C29H36N8O2 — CID 175218568

IUPACtert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn(-c3ccc(CN)cc3)n2)C(c2ccn(-c3ccc(CN)cc3)n2)C1
InChIInChI=1S/C29H36N8O2/c1-29(2,3)39-28(38)34-16-17-35(27-13-15-37(33-27)24-10-6-22(19-31)7-11-24)26(20-34)25-12-14-36(32-25)23-8-4-21(18-30)5-9-23/h4-15,26H,16-20,30-31H2,1-3H3
InChIKeyPIQYIKWTQNNTHA-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate

tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate (PubChem CID 175218568) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate
PubChem CID175218568
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Nametert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn(-c3ccc(CN)cc3)n2)C(c2ccn(-c3ccc(CN)cc3)n2)C1
InChIInChI=1S/C29H36N8O2/c1-29(2,3)39-28(38)34-16-17-35(27-13-15-37(33-27)24-10-6-22(19-31)7-11-24)26(20-34)25-12-14-36(32-25)23-8-4-21(18-30)5-9-23/h4-15,26H,16-20,30-31H2,1-3H3
InChIKeyPIQYIKWTQNNTHA-UHFFFAOYSA-N
XLogP3.77
TPSA120.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
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CID 103616556
tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate
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tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
CID 138467667
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (1R,5S)-7-[4-(2-aminoethyl)phenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 164518063
tert-butyl 1,3-dioxo-2-[(1R,2S)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 67300259
tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 175358515
tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467
tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine
CID 172717342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate (CID 175218568) is tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccn(-c3ccc(CN)cc3)n2)C(c2ccn(-c3ccc(CN)cc3)n2)C1.
What is the InChIKey of tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate?
The InChIKey is PIQYIKWTQNNTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-29(2,3)39-28(38)34-16-17-35(27-13-15-37(33-27)24-10-6-22(19-31)7-11-24)26(20-34)25-12-14-36(32-25)23-8-4-21(18-30)5-9-23/h4-15,26H,16-20,30-31H2,1-3H3.
What are the key properties of tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate?
tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate has a molecular weight of 528.66 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-bis[1-[4-(aminomethyl)phenyl]pyrazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175218568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).