[5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine

C13H14F3N3 — CID 66441619

IUPAC[5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine
SMILESCCCc1c(CN)cnn1-c1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3N3/c1-2-3-12-8(6-17)7-18-19(12)13-5-10(15)9(14)4-11(13)16/h4-5,7H,2-3,6,17H2,1H3
InChIKeyCWBDLWCCBAHVRQ-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.70
Rot. Bonds4

About [5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine

[5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine (PubChem CID 66441619) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is [5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine
PubChem CID66441619
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name[5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine
SMILESCCCc1c(CN)cnn1-c1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3N3/c1-2-3-12-8(6-17)7-18-19(12)13-5-10(15)9(14)4-11(13)16/h4-5,7H,2-3,6,17H2,1H3
InChIKeyCWBDLWCCBAHVRQ-UHFFFAOYSA-N
XLogP2.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.70
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 [5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine?
The IUPAC name of [5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine (CID 66441619) is [5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine.
What is the SMILES notation for [5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine?
The canonical SMILES for [5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine is CCCc1c(CN)cnn1-c1cc(F)c(F)cc1F.
What is the InChIKey of [5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine?
The InChIKey is CWBDLWCCBAHVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-2-3-12-8(6-17)7-18-19(12)13-5-10(15)9(14)4-11(13)16/h4-5,7H,2-3,6,17H2,1H3.
What are the key properties of [5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine?
[5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine has a molecular weight of 269.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine is sourced from PubChem (CID 66441619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).