3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine

C20H22ClN3 — CID 54612888

IUPAC3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine
SMILESCC(C)(C)c1cc(NCc2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H22ClN3/c1-20(2,3)18-13-19(22-14-15-9-11-16(21)12-10-15)24(23-18)17-7-5-4-6-8-17/h4-13,22H,14H2,1-3H3
InChIKeyHBMUSXCXOGVXBF-UHFFFAOYSA-N
MW339.87 g/mol
LogP5.44
Rot. Bonds4

About 3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine

3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine (PubChem CID 54612888) has the molecular formula C20H22ClN3 and a molecular weight of 339.87 g/mol. Its IUPAC name is 3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine
PubChem CID54612888
Molecular FormulaC20H22ClN3
Molecular Weight339.87 g/mol
Exact Mass339.15
IUPAC Name3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine
SMILESCC(C)(C)c1cc(NCc2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H22ClN3/c1-20(2,3)18-13-19(22-14-15-9-11-16(21)12-10-15)24(23-18)17-7-5-4-6-8-17/h4-13,22H,14H2,1-3H3
InChIKeyHBMUSXCXOGVXBF-UHFFFAOYSA-N
XLogP5.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.87
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine (CID 54612888) is 3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine is CC(C)(C)c1cc(NCc2ccc(Cl)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine?
The InChIKey is HBMUSXCXOGVXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3/c1-20(2,3)18-13-19(22-14-15-9-11-16(21)12-10-15)24(23-18)17-7-5-4-6-8-17/h4-13,22H,14H2,1-3H3.
What are the key properties of 3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine?
3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine has a molecular weight of 339.87 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-amine is sourced from PubChem (CID 54612888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).