N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine

C13H14N4O — CID 99822895

IUPACN-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine
SMILESC[C@H](Nc1cnn(C)c1)c1nc2ccccc2o1
InChIInChI=1S/C13H14N4O/c1-9(15-10-7-14-17(2)8-10)13-16-11-5-3-4-6-12(11)18-13/h3-9,15H,1-2H3/t9-/m0/s1
InChIKeyCXLWREJOULHYOI-VIFPVBQESA-N
MW242.28 g/mol
LogP2.73
Rot. Bonds3

About N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine

N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine (PubChem CID 99822895) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine
PubChem CID99822895
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC NameN-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine
SMILESC[C@H](Nc1cnn(C)c1)c1nc2ccccc2o1
InChIInChI=1S/C13H14N4O/c1-9(15-10-7-14-17(2)8-10)13-16-11-5-3-4-6-12(11)18-13/h3-9,15H,1-2H3/t9-/m0/s1
InChIKeyCXLWREJOULHYOI-VIFPVBQESA-N
XLogP2.73
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 24790749
2-butyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24794231
2-(1H-Pyrazol-3-yl)benzoxazole
CID 25104005
Benzoxazole, 2-(2-pyridinyl)-
CID 135005
2-(1H-Pyrazol-4-yl)-benzoxazole
CID 904187
2-butyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24791010
6-chloro-2-(1H-pyrazol-5-yl)-1,3-benzoxazole
CID 25104007
5-chloro-2-(1H-pyrazol-5-yl)-1,3-benzoxazole
CID 25104008
6-fluoro-2-(1H-pyrazol-5-yl)-1,3-benzoxazole
CID 25104130
(E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985827
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985856
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985857

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine (CID 99822895) is N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine is C[C@H](Nc1cnn(C)c1)c1nc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine?
The InChIKey is CXLWREJOULHYOI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N4O/c1-9(15-10-7-14-17(2)8-10)13-16-11-5-3-4-6-12(11)18-13/h3-9,15H,1-2H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine?
N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine has a molecular weight of 242.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 99822895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).