1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine

C17H20F3N3 — CID 141281089

IUPAC1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine
SMILESCC(C)(C)n1ncc(NCC2CC2)c1-c1cc(F)c(F)cc1F
InChIInChI=1S/C17H20F3N3/c1-17(2,3)23-16(11-6-13(19)14(20)7-12(11)18)15(9-22-23)21-8-10-4-5-10/h6-7,9-10,21H,4-5,8H2,1-3H3
InChIKeyIYEXQANUPQJBDM-UHFFFAOYSA-N
MW323.36 g/mol
LogP4.54
Rot. Bonds4

About 1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine

1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine (PubChem CID 141281089) has the molecular formula C17H20F3N3 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine
PubChem CID141281089
Molecular FormulaC17H20F3N3
Molecular Weight323.36 g/mol
Exact Mass323.16
IUPAC Name1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine
SMILESCC(C)(C)n1ncc(NCC2CC2)c1-c1cc(F)c(F)cc1F
InChIInChI=1S/C17H20F3N3/c1-17(2,3)23-16(11-6-13(19)14(20)7-12(11)18)15(9-22-23)21-8-10-4-5-10/h6-7,9-10,21H,4-5,8H2,1-3H3
InChIKeyIYEXQANUPQJBDM-UHFFFAOYSA-N
XLogP4.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine?
The IUPAC name of 1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine (CID 141281089) is 1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine.
What is the SMILES notation for 1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine?
The canonical SMILES for 1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine is CC(C)(C)n1ncc(NCC2CC2)c1-c1cc(F)c(F)cc1F.
What is the InChIKey of 1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine?
The InChIKey is IYEXQANUPQJBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3/c1-17(2,3)23-16(11-6-13(19)14(20)7-12(11)18)15(9-22-23)21-8-10-4-5-10/h6-7,9-10,21H,4-5,8H2,1-3H3.
What are the key properties of 1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine?
1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine has a molecular weight of 323.36 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(cyclopropylmethyl)-5-(2,4,5-trifluorophenyl)pyrazol-4-amine is sourced from PubChem (CID 141281089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).