N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine

C17H31N3 — CID 63531625

IUPACN-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine
SMILESCC(C)(C)Nc1n[nH]c2c1CCCCCCCCCC2
InChIInChI=1S/C17H31N3/c1-17(2,3)18-16-14-12-10-8-6-4-5-7-9-11-13-15(14)19-20-16/h4-13H2,1-3H3,(H2,18,19,20)
InChIKeyQZBOBKVYZMHHAF-UHFFFAOYSA-N
MW277.46 g/mol
LogP4.84
Rot. Bonds1

About N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine

N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine (PubChem CID 63531625) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine.

Molecular Properties

Compound NameN-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine
PubChem CID63531625
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine
SMILESCC(C)(C)Nc1n[nH]c2c1CCCCCCCCCC2
InChIInChI=1S/C17H31N3/c1-17(2,3)18-16-14-12-10-8-6-4-5-7-9-11-13-15(14)19-20-16/h4-13H2,1-3H3,(H2,18,19,20)
InChIKeyQZBOBKVYZMHHAF-UHFFFAOYSA-N
XLogP4.84
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine?
The IUPAC name of N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine (CID 63531625) is N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine.
What is the SMILES notation for N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine?
The canonical SMILES for N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine is CC(C)(C)Nc1n[nH]c2c1CCCCCCCCCC2.
What is the InChIKey of N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine?
The InChIKey is QZBOBKVYZMHHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-17(2,3)18-16-14-12-10-8-6-4-5-7-9-11-13-15(14)19-20-16/h4-13H2,1-3H3,(H2,18,19,20).
What are the key properties of N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine?
N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine has a molecular weight of 277.46 g/mol, XLogP of 4.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazol-3-amine is sourced from PubChem (CID 63531625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).