4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine

C9H16ClN3O — CID 103033703

IUPAC4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine
SMILESCOC(C)(C)CCn1cc(Cl)c(N)n1
InChIInChI=1S/C9H16ClN3O/c1-9(2,14-3)4-5-13-6-7(10)8(11)12-13/h6H,4-5H2,1-3H3,(H2,11,12)
InChIKeyHQZGIGNTNAGUAA-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.93
Rot. Bonds4

About 4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine

4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine (PubChem CID 103033703) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is 4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine.

Molecular Properties

Compound Name4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine
PubChem CID103033703
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine
SMILESCOC(C)(C)CCn1cc(Cl)c(N)n1
InChIInChI=1S/C9H16ClN3O/c1-9(2,14-3)4-5-13-6-7(10)8(11)12-13/h6H,4-5H2,1-3H3,(H2,11,12)
InChIKeyHQZGIGNTNAGUAA-UHFFFAOYSA-N
XLogP1.93
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine?
The IUPAC name of 4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine (CID 103033703) is 4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine.
What is the SMILES notation for 4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine?
The canonical SMILES for 4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine is COC(C)(C)CCn1cc(Cl)c(N)n1.
What is the InChIKey of 4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine?
The InChIKey is HQZGIGNTNAGUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-9(2,14-3)4-5-13-6-7(10)8(11)12-13/h6H,4-5H2,1-3H3,(H2,11,12).
What are the key properties of 4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine?
4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine has a molecular weight of 217.70 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine is sourced from PubChem (CID 103033703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).