tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate

C10H14F2N2O2 — CID 122386095

IUPACtert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCc1[nH]nc(C(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14F2N2O2/c1-5-6(7(8(11)12)14-13-5)9(15)16-10(2,3)4/h8H,1-4H3,(H,13,14)
InChIKeySYTMKAKAGZSDLT-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate

tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 122386095) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID122386095
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Nametert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCc1[nH]nc(C(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14F2N2O2/c1-5-6(7(8(11)12)14-13-5)9(15)16-10(2,3)4/h8H,1-4H3,(H,13,14)
InChIKeySYTMKAKAGZSDLT-UHFFFAOYSA-N
XLogP2.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate (CID 122386095) is tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate is Cc1[nH]nc(C(F)F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is SYTMKAKAGZSDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c1-5-6(7(8(11)12)14-13-5)9(15)16-10(2,3)4/h8H,1-4H3,(H,13,14).
What are the key properties of tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate?
tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 232.23 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 122386095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).