1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate

C9H11F3N2O2 — CID 71987383

IUPAC1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)cc1C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-5-7(4-14(3)13-5)8(15)16-6(2)9(10,11)12/h4,6H,1-3H3
InChIKeyCQKFUDUJZPQRJU-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.84
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate

1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate (PubChem CID 71987383) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate
PubChem CID71987383
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)cc1C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-5-7(4-14(3)13-5)8(15)16-6(2)9(10,11)12/h4,6H,1-3H3
InChIKeyCQKFUDUJZPQRJU-UHFFFAOYSA-N
XLogP1.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate (CID 71987383) is 1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)cc1C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is CQKFUDUJZPQRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5-7(4-14(3)13-5)8(15)16-6(2)9(10,11)12/h4,6H,1-3H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate?
1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 71987383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).