3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride

C12H16ClN3O2 — CID 171316039

IUPAC3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride
SMILESCOc1cc(NCc2ccn[nH]2)cc(OC)c1.Cl
InChIInChI=1S/C12H15N3O2.ClH/c1-16-11-5-10(6-12(7-11)17-2)13-8-9-3-4-14-15-9;/h3-7,13H,8H2,1-2H3,(H,14,15);1H
InChIKeyWKUPRGKYSYDUJF-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.46
Rot. Bonds5

About 3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride

3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride (PubChem CID 171316039) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride.

Molecular Properties

Compound Name3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride
PubChem CID171316039
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride
SMILESCOc1cc(NCc2ccn[nH]2)cc(OC)c1.Cl
InChIInChI=1S/C12H15N3O2.ClH/c1-16-11-5-10(6-12(7-11)17-2)13-8-9-3-4-14-15-9;/h3-7,13H,8H2,1-2H3,(H,14,15);1H
InChIKeyWKUPRGKYSYDUJF-UHFFFAOYSA-N
XLogP2.46
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662346
5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
CID 80730449
4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 81303550
3-fluoro-5-methyl-N-(1H-pyrazol-5-ylmethyl)aniline
CID 79054690
5-fluoro-2-methoxy-N-(1H-pyrazol-5-ylmethyl)aniline
CID 115881304
5-N-(1H-pyrazol-5-ylmethyl)pyridine-2,5-diamine
CID 61284873
1-(6-methoxynaphthalen-2-yl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61285857
6-methoxy-2-methyl-N-(1H-pyrazol-5-ylmethyl)pyrimidin-4-amine
CID 66325472
4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662273
5-fluoro-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
CID 61285074
4-methyl-1-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
CID 62911967
3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662434

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride?
The IUPAC name of 3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride (CID 171316039) is 3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride.
What is the SMILES notation for 3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride?
The canonical SMILES for 3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride is COc1cc(NCc2ccn[nH]2)cc(OC)c1.Cl.
What is the InChIKey of 3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride?
The InChIKey is WKUPRGKYSYDUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.ClH/c1-16-11-5-10(6-12(7-11)17-2)13-8-9-3-4-14-15-9;/h3-7,13H,8H2,1-2H3,(H,14,15);1H.
What are the key properties of 3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride?
3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride has a molecular weight of 269.73 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride is sourced from PubChem (CID 171316039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).