tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate

C18H31N5O2 — CID 169092669

IUPACtert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN1CCN(c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)CC1
InChIInChI=1S/C18H31N5O2/c1-18(2,3)25-17(24)22-7-5-15(6-8-22)23-14-16(13-19-23)21-11-9-20(4)10-12-21/h13-15H,5-12H2,1-4H3
InChIKeyBBBDKDQLOBDIGF-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 169092669) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID169092669
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Nametert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN1CCN(c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)CC1
InChIInChI=1S/C18H31N5O2/c1-18(2,3)25-17(24)22-7-5-15(6-8-22)23-14-16(13-19-23)21-11-9-20(4)10-12-21/h13-15H,5-12H2,1-4H3
InChIKeyBBBDKDQLOBDIGF-UHFFFAOYSA-N
XLogP2.21
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 169092669) is tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate is CN1CCN(c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BBBDKDQLOBDIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-18(2,3)25-17(24)22-7-5-15(6-8-22)23-14-16(13-19-23)21-11-9-20(4)10-12-21/h13-15H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169092669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).