1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine

C16H22N4O — CID 28783972

IUPAC1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
SMILESCN(Cc1cc(C2CC2)n[nH]1)Cc1noc2c1CCCC2
InChIInChI=1S/C16H22N4O/c1-20(9-12-8-14(18-17-12)11-6-7-11)10-15-13-4-2-3-5-16(13)21-19-15/h8,11H,2-7,9-10H2,1H3,(H,17,18)
InChIKeyFKGMCADDDYLIKL-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.79
Rot. Bonds5

About 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine

1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine (PubChem CID 28783972) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
PubChem CID28783972
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
SMILESCN(Cc1cc(C2CC2)n[nH]1)Cc1noc2c1CCCC2
InChIInChI=1S/C16H22N4O/c1-20(9-12-8-14(18-17-12)11-6-7-11)10-15-13-4-2-3-5-16(13)21-19-15/h8,11H,2-7,9-10H2,1H3,(H,17,18)
InChIKeyFKGMCADDDYLIKL-UHFFFAOYSA-N
XLogP2.79
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
CID 74230099
N-methyl-1-[5-(1H-pyrazol-5-yl)furan-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
CID 74231775
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,N',N',2,2-pentamethylpropane-1,3-diamine
CID 77096508
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(4-fluorophenyl)-N-methylmethanamine;2,2,2-trifluoroacetic acid
CID 154887169
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-(2,3-dimethylphenoxy)-N-methylethanamine
CID 50965380
3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol
CID 77092545
3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 89006897
4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-N-pyridin-3-ylbenzamide
CID 50966519
3-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
CID 126443872
N-(2-acetamidophenyl)-2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]acetamide
CID 135118861
N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine
CID 86901941
(2R)-N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 126434473

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The IUPAC name of 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine (CID 28783972) is 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The canonical SMILES for 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine is CN(Cc1cc(C2CC2)n[nH]1)Cc1noc2c1CCCC2.
What is the InChIKey of 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The InChIKey is FKGMCADDDYLIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-20(9-12-8-14(18-17-12)11-6-7-11)10-15-13-4-2-3-5-16(13)21-19-15/h8,11H,2-7,9-10H2,1H3,(H,17,18).
What are the key properties of 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine has a molecular weight of 286.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine is sourced from PubChem (CID 28783972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).