4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline

C12H14ClN3O2 — CID 43662273

IUPAC4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESCOc1cc(NCc2ccn[nH]2)c(OC)cc1Cl
InChIInChI=1S/C12H14ClN3O2/c1-17-11-6-10(12(18-2)5-9(11)13)14-7-8-3-4-15-16-8/h3-6,14H,7H2,1-2H3,(H,15,16)
InChIKeyVQJPPGXRFKDYJX-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.69
Rot. Bonds5

About 4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline

4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline (PubChem CID 43662273) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline
PubChem CID43662273
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESCOc1cc(NCc2ccn[nH]2)c(OC)cc1Cl
InChIInChI=1S/C12H14ClN3O2/c1-17-11-6-10(12(18-2)5-9(11)13)14-7-8-3-4-15-16-8/h3-6,14H,7H2,1-2H3,(H,15,16)
InChIKeyVQJPPGXRFKDYJX-UHFFFAOYSA-N
XLogP2.69
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-methoxy-N-(1H-pyrazol-5-ylmethyl)aniline
CID 115881304
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,5-dimethoxyaniline
CID 115866170
5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline
CID 62761367
methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
CID 43680666
3,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline;hydrochloride
CID 171316039
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786
5-methoxy-N-(1H-pyrazol-5-ylmethyl)isoquinolin-1-amine
CID 106537946
3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 63092929
4-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-2,5-dimethoxyaniline
CID 114487194
6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685924
4-chloro-2,5-dimethoxy-N-[(1-propan-2-ylimidazol-2-yl)methyl]aniline
CID 84586952
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,4-dimethoxyaniline
CID 115761863

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline?
The IUPAC name of 4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline (CID 43662273) is 4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline?
The canonical SMILES for 4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline is COc1cc(NCc2ccn[nH]2)c(OC)cc1Cl.
What is the InChIKey of 4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline?
The InChIKey is VQJPPGXRFKDYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-17-11-6-10(12(18-2)5-9(11)13)14-7-8-3-4-15-16-8/h3-6,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline?
4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline has a molecular weight of 267.72 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline is sourced from PubChem (CID 43662273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).