1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide

C13H20F3N3O2 — CID 125144517

IUPAC1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide
SMILESCC[C@@H](COCC(F)(F)F)NC(=O)c1ccn(C(C)C)n1
InChIInChI=1S/C13H20F3N3O2/c1-4-10(7-21-8-13(14,15)16)17-12(20)11-5-6-19(18-11)9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyPDJFQGZOICZVLP-JTQLQIEISA-N
MW307.32 g/mol
LogP2.55
Rot. Bonds7

About 1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide

1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide (PubChem CID 125144517) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide
PubChem CID125144517
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide
SMILESCC[C@@H](COCC(F)(F)F)NC(=O)c1ccn(C(C)C)n1
InChIInChI=1S/C13H20F3N3O2/c1-4-10(7-21-8-13(14,15)16)17-12(20)11-5-6-19(18-11)9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyPDJFQGZOICZVLP-JTQLQIEISA-N
XLogP2.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide (CID 125144517) is 1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide is CC[C@@H](COCC(F)(F)F)NC(=O)c1ccn(C(C)C)n1.
What is the InChIKey of 1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide?
The InChIKey is PDJFQGZOICZVLP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-4-10(7-21-8-13(14,15)16)17-12(20)11-5-6-19(18-11)9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)/t10-/m0/s1.
What are the key properties of 1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide?
1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide has a molecular weight of 307.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 125144517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).