3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine

C20H22ClN3 — CID 698991

IUPAC3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine
SMILESCC(C)(C)c1ccc(-c2cc(N)n(Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H22ClN3/c1-20(2,3)16-8-6-15(7-9-16)18-12-19(22)24(23-18)13-14-4-10-17(21)11-5-14/h4-12H,13,22H2,1-3H3
InChIKeyKKFLNODLOGLKMZ-UHFFFAOYSA-N
MW339.87 g/mol
LogP5.13
Rot. Bonds3

About 3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine

3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine (PubChem CID 698991) has the molecular formula C20H22ClN3 and a molecular weight of 339.87 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine
PubChem CID698991
Molecular FormulaC20H22ClN3
Molecular Weight339.87 g/mol
Exact Mass339.15
IUPAC Name3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine
SMILESCC(C)(C)c1ccc(-c2cc(N)n(Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H22ClN3/c1-20(2,3)16-8-6-15(7-9-16)18-12-19(22)24(23-18)13-14-4-10-17(21)11-5-14/h4-12H,13,22H2,1-3H3
InChIKeyKKFLNODLOGLKMZ-UHFFFAOYSA-N
XLogP5.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.87
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine (CID 698991) is 3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine is CC(C)(C)c1ccc(-c2cc(N)n(Cc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine?
The InChIKey is KKFLNODLOGLKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3/c1-20(2,3)16-8-6-15(7-9-16)18-12-19(22)24(23-18)13-14-4-10-17(21)11-5-14/h4-12H,13,22H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine?
3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine has a molecular weight of 339.87 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[(4-chlorophenyl)methyl]pyrazol-5-amine is sourced from PubChem (CID 698991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).