3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole

C8H9ClF3N5 — CID 59833760

IUPAC3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(CN=[N+]=[N-])c(Cl)c1C(F)(F)F
InChIInChI=1S/C8H9ClF3N5/c1-4(2)17-7(8(10,11)12)6(9)5(15-17)3-14-16-13/h4H,3H2,1-2H3
InChIKeyAONUKCFCGVPTLW-UHFFFAOYSA-N
MW267.64 g/mol
LogP3.95
Rot. Bonds3

About 3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole

3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 59833760) has the molecular formula C8H9ClF3N5 and a molecular weight of 267.64 g/mol. Its IUPAC name is 3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID59833760
Molecular FormulaC8H9ClF3N5
Molecular Weight267.64 g/mol
Exact Mass267.05
IUPAC Name3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(CN=[N+]=[N-])c(Cl)c1C(F)(F)F
InChIInChI=1S/C8H9ClF3N5/c1-4(2)17-7(8(10,11)12)6(9)5(15-17)3-14-16-13/h4H,3H2,1-2H3
InChIKeyAONUKCFCGVPTLW-UHFFFAOYSA-N
XLogP3.95
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.64
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole (CID 59833760) is 3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole is CC(C)n1nc(CN=[N+]=[N-])c(Cl)c1C(F)(F)F.
What is the InChIKey of 3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is AONUKCFCGVPTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N5/c1-4(2)17-7(8(10,11)12)6(9)5(15-17)3-14-16-13/h4H,3H2,1-2H3.
What are the key properties of 3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 267.64 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59833760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).