N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine

C16H21N3O — CID 81137569

IUPACN-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine
SMILESCC(C)(C)Nc1n[nH]c2c1C(C)(C)Oc1ccccc1-2
InChIInChI=1S/C16H21N3O/c1-15(2,3)17-14-12-13(18-19-14)10-8-6-7-9-11(10)20-16(12,4)5/h6-9H,1-5H3,(H2,17,18,19)
InChIKeyOCERZRXSGDPWGN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.91
Rot. Bonds1

About N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine

N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine (PubChem CID 81137569) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine.

Molecular Properties

Compound NameN-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine
PubChem CID81137569
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine
SMILESCC(C)(C)Nc1n[nH]c2c1C(C)(C)Oc1ccccc1-2
InChIInChI=1S/C16H21N3O/c1-15(2,3)17-14-12-13(18-19-14)10-8-6-7-9-11(10)20-16(12,4)5/h6-9H,1-5H3,(H2,17,18,19)
InChIKeyOCERZRXSGDPWGN-UHFFFAOYSA-N
XLogP3.91
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine?
The IUPAC name of N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine (CID 81137569) is N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine.
What is the SMILES notation for N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine?
The canonical SMILES for N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine is CC(C)(C)Nc1n[nH]c2c1C(C)(C)Oc1ccccc1-2.
What is the InChIKey of N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine?
The InChIKey is OCERZRXSGDPWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-15(2,3)17-14-12-13(18-19-14)10-8-6-7-9-11(10)20-16(12,4)5/h6-9H,1-5H3,(H2,17,18,19).
What are the key properties of N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine?
N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine has a molecular weight of 271.36 g/mol, XLogP of 3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4,4-dimethyl-1H-chromeno[3,4-d]pyrazol-3-amine is sourced from PubChem (CID 81137569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).