5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine

C12H14ClN3O2 — CID 117422703

IUPAC5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine
SMILESCOc1cc(C)c(-c2cc(N)n[nH]2)c(Cl)c1OC
InChIInChI=1S/C12H14ClN3O2/c1-6-4-8(17-2)12(18-3)11(13)10(6)7-5-9(14)16-15-7/h4-5H,1-3H3,(H3,14,15,16)
InChIKeyKILRXXLLQMWACX-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.64
Rot. Bonds3

About 5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine

5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine (PubChem CID 117422703) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine
PubChem CID117422703
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine
SMILESCOc1cc(C)c(-c2cc(N)n[nH]2)c(Cl)c1OC
InChIInChI=1S/C12H14ClN3O2/c1-6-4-8(17-2)12(18-3)11(13)10(6)7-5-9(14)16-15-7/h4-5H,1-3H3,(H3,14,15,16)
InChIKeyKILRXXLLQMWACX-UHFFFAOYSA-N
XLogP2.64
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine (CID 117422703) is 5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine is COc1cc(C)c(-c2cc(N)n[nH]2)c(Cl)c1OC.
What is the InChIKey of 5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine?
The InChIKey is KILRXXLLQMWACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-6-4-8(17-2)12(18-3)11(13)10(6)7-5-9(14)16-15-7/h4-5H,1-3H3,(H3,14,15,16).
What are the key properties of 5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine?
5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine has a molecular weight of 267.72 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3,4-dimethoxy-6-methylphenyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 117422703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).