N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline

C17H23N3O — CID 97340717

IUPACN-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline
SMILESC[C@H]1C[C@H](CNc2cccc(Cn3cccn3)c2)CCO1
InChIInChI=1S/C17H23N3O/c1-14-10-15(6-9-21-14)12-18-17-5-2-4-16(11-17)13-20-8-3-7-19-20/h2-5,7-8,11,14-15,18H,6,9-10,12-13H2,1H3/t14-,15+/m0/s1
InChIKeyJCWDRNCWDLWXLQ-LSDHHAIUSA-N
MW285.39 g/mol
LogP3.16
Rot. Bonds5

About N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline

N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline (PubChem CID 97340717) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline
PubChem CID97340717
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline
SMILESC[C@H]1C[C@H](CNc2cccc(Cn3cccn3)c2)CCO1
InChIInChI=1S/C17H23N3O/c1-14-10-15(6-9-21-14)12-18-17-5-2-4-16(11-17)13-20-8-3-7-19-20/h2-5,7-8,11,14-15,18H,6,9-10,12-13H2,1H3/t14-,15+/m0/s1
InChIKeyJCWDRNCWDLWXLQ-LSDHHAIUSA-N
XLogP3.16
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(oxolan-3-ylmethyl)-3-(pyrazol-1-ylmethyl)aniline
CID 43738881
N-(2,4-dimethylcyclohexyl)-3-(pyrazol-1-ylmethyl)aniline
CID 64761861
N-(3-methoxycyclohexyl)-3-(pyrazol-1-ylmethyl)aniline
CID 106871884
N-heptyl-3-(pyrazol-1-ylmethyl)aniline
CID 43738861
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
CID 43738809
N-[3-(pyrazol-1-ylmethyl)phenyl]oxane-4-carboxamide
CID 39190126
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111976294
(3S)-1-ethyl-3-[3-(pyrazol-1-ylmethyl)anilino]pyrrolidine-2,5-dione
CID 98419532
2-methyl-1-(oxolan-2-ylmethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111138215
trimethyl-[3-(pyrazol-1-ylmethyl)phenyl]silane
CID 141433506
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline?
The IUPAC name of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline (CID 97340717) is N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline?
The canonical SMILES for N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline is C[C@H]1C[C@H](CNc2cccc(Cn3cccn3)c2)CCO1.
What is the InChIKey of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline?
The InChIKey is JCWDRNCWDLWXLQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23N3O/c1-14-10-15(6-9-21-14)12-18-17-5-2-4-16(11-17)13-20-8-3-7-19-20/h2-5,7-8,11,14-15,18H,6,9-10,12-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline?
N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline has a molecular weight of 285.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-(pyrazol-1-ylmethyl)aniline is sourced from PubChem (CID 97340717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).