5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide

C12H18F3N3O2 — CID 87016232

IUPAC5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCCCOCC(F)(F)F)n[nH]1
InChIInChI=1S/C12H18F3N3O2/c1-8(2)9-6-10(18-17-9)11(19)16-4-3-5-20-7-12(13,14)15/h6,8H,3-5,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyIWGCPKQTERGDOO-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.23
Rot. Bonds7

About 5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide

5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide (PubChem CID 87016232) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide
PubChem CID87016232
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCCCOCC(F)(F)F)n[nH]1
InChIInChI=1S/C12H18F3N3O2/c1-8(2)9-6-10(18-17-9)11(19)16-4-3-5-20-7-12(13,14)15/h6,8H,3-5,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyIWGCPKQTERGDOO-UHFFFAOYSA-N
XLogP2.23
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide (CID 87016232) is 5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide is CC(C)c1cc(C(=O)NCCCOCC(F)(F)F)n[nH]1.
What is the InChIKey of 5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide?
The InChIKey is IWGCPKQTERGDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-8(2)9-6-10(18-17-9)11(19)16-4-3-5-20-7-12(13,14)15/h6,8H,3-5,7H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide?
5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide has a molecular weight of 293.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 87016232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).