[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine

C13H16ClN3 — CID 66440251

IUPAC[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
SMILESCC(C)c1c(CN)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3/c1-9(2)13-10(7-15)8-16-17(13)12-5-3-11(14)4-6-12/h3-6,8-9H,7,15H2,1-2H3
InChIKeyDKXAGKOMFMMXHF-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.11
Rot. Bonds3

About [1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine

[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine (PubChem CID 66440251) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
PubChem CID66440251
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
SMILESCC(C)c1c(CN)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3/c1-9(2)13-10(7-15)8-16-17(13)12-5-3-11(14)4-6-12/h3-6,8-9H,7,15H2,1-2H3
InChIKeyDKXAGKOMFMMXHF-UHFFFAOYSA-N
XLogP3.11
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine?
The IUPAC name of [1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine (CID 66440251) is [1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine is CC(C)c1c(CN)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine?
The InChIKey is DKXAGKOMFMMXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9(2)13-10(7-15)8-16-17(13)12-5-3-11(14)4-6-12/h3-6,8-9H,7,15H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine?
[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine has a molecular weight of 249.75 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine is sourced from PubChem (CID 66440251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).