N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine

C14H21N3O — CID 76986044

IUPACN-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine
SMILESCC(C)(C)NC1NNC2c3ccccc3OCC12
InChIInChI=1S/C14H21N3O/c1-14(2,3)15-13-10-8-18-11-7-5-4-6-9(11)12(10)16-17-13/h4-7,10,12-13,15-17H,8H2,1-3H3
InChIKeyGFDVTQICQPACMR-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.56
Rot. Bonds1

About N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine

N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine (PubChem CID 76986044) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine.

Molecular Properties

Compound NameN-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine
PubChem CID76986044
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine
SMILESCC(C)(C)NC1NNC2c3ccccc3OCC12
InChIInChI=1S/C14H21N3O/c1-14(2,3)15-13-10-8-18-11-7-5-4-6-9(11)12(10)16-17-13/h4-7,10,12-13,15-17H,8H2,1-3H3
InChIKeyGFDVTQICQPACMR-UHFFFAOYSA-N
XLogP1.56
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine?
The IUPAC name of N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine (CID 76986044) is N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine.
What is the SMILES notation for N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine?
The canonical SMILES for N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine is CC(C)(C)NC1NNC2c3ccccc3OCC12.
What is the InChIKey of N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine?
The InChIKey is GFDVTQICQPACMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-14(2,3)15-13-10-8-18-11-7-5-4-6-9(11)12(10)16-17-13/h4-7,10,12-13,15-17H,8H2,1-3H3.
What are the key properties of N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine?
N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine has a molecular weight of 247.34 g/mol, XLogP of 1.56, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-c]pyrazol-3-amine is sourced from PubChem (CID 76986044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).