1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine

C14H18ClN3 — CID 55015259

IUPAC1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine
SMILESCCC(N)C(c1ccc(C)cc1)n1cc(Cl)cn1
InChIInChI=1S/C14H18ClN3/c1-3-13(16)14(18-9-12(15)8-17-18)11-6-4-10(2)5-7-11/h4-9,13-14H,3,16H2,1-2H3
InChIKeyVESTYCPQRRVKHN-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.17
Rot. Bonds4

About 1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine

1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine (PubChem CID 55015259) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine
PubChem CID55015259
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine
SMILESCCC(N)C(c1ccc(C)cc1)n1cc(Cl)cn1
InChIInChI=1S/C14H18ClN3/c1-3-13(16)14(18-9-12(15)8-17-18)11-6-4-10(2)5-7-11/h4-9,13-14H,3,16H2,1-2H3
InChIKeyVESTYCPQRRVKHN-UHFFFAOYSA-N
XLogP3.17
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine?
The IUPAC name of 1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine (CID 55015259) is 1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine is CCC(N)C(c1ccc(C)cc1)n1cc(Cl)cn1.
What is the InChIKey of 1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine?
The InChIKey is VESTYCPQRRVKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-3-13(16)14(18-9-12(15)8-17-18)11-6-4-10(2)5-7-11/h4-9,13-14H,3,16H2,1-2H3.
What are the key properties of 1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine?
1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine has a molecular weight of 263.77 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)butan-2-amine is sourced from PubChem (CID 55015259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).