(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

C17H22N6O — CID 94813974

IUPAC(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCOc1c(CN[C@H](C)c2ccc(-n3cncn3)cc2)c(C)nn1C
InChIInChI=1S/C17H22N6O/c1-12(19-9-16-13(2)21-22(3)17(16)24-4)14-5-7-15(8-6-14)23-11-18-10-20-23/h5-8,10-12,19H,9H2,1-4H3/t12-/m1/s1
InChIKeyBWBIKKIKXYHJNT-GFCCVEGCSA-N
MW326.40 g/mol
LogP2.17
Rot. Bonds6

About (1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 94813974) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is (1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID94813974
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCOc1c(CN[C@H](C)c2ccc(-n3cncn3)cc2)c(C)nn1C
InChIInChI=1S/C17H22N6O/c1-12(19-9-16-13(2)21-22(3)17(16)24-4)14-5-7-15(8-6-14)23-11-18-10-20-23/h5-8,10-12,19H,9H2,1-4H3/t12-/m1/s1
InChIKeyBWBIKKIKXYHJNT-GFCCVEGCSA-N
XLogP2.17
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N,1,3-tetramethyl-4-[[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]pyrazol-5-amine
CID 95142460
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 104860868
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-morpholin-4-ylphenyl)ethanamine
CID 94816988
N-[(2-methoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590081
N-[(2,5-dimethoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590010
1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 51104803
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 104860852
(1R)-1-(furan-2-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 104860866
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 115600765
(1R)-1-(2-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 104860855
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 94823192
6-[(1R)-1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 52534243

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 94813974) is (1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is COc1c(CN[C@H](C)c2ccc(-n3cncn3)cc2)c(C)nn1C.
What is the InChIKey of (1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is BWBIKKIKXYHJNT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N6O/c1-12(19-9-16-13(2)21-22(3)17(16)24-4)14-5-7-15(8-6-14)23-11-18-10-20-23/h5-8,10-12,19H,9H2,1-4H3/t12-/m1/s1.
What are the key properties of (1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 326.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 94813974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).