N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane

C22H33F3N6O5 — CID 164879918

IUPACN-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane
SMILESC1CCOC1.CC1(NC(=O)O)CC1.Cn1nc(OC(F)(F)F)cc1C(=O)Nc1ccnn1C(C)(C)C
InChIInChI=1S/C13H16F3N5O2.C5H9NO2.C4H8O/c1-12(2,3)21-9(5-6-17-21)18-11(22)8-7-10(19-20(8)4)23-13(14,15)16;1-5(2-3-5)6-4(7)8;1-2-4-5-3-1/h5-7H,1-4H3,(H,18,22);6H,2-3H2,1H3,(H,7,8);1-4H2
InChIKeyIMXWTJPCCZOILP-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.13
Rot. Bonds4

About N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane

N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane (PubChem CID 164879918) has the molecular formula C22H33F3N6O5 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane.

Molecular Properties

Compound NameN-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane
PubChem CID164879918
Molecular FormulaC22H33F3N6O5
Molecular Weight518.54 g/mol
Exact Mass518.25
IUPAC NameN-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane
SMILESC1CCOC1.CC1(NC(=O)O)CC1.Cn1nc(OC(F)(F)F)cc1C(=O)Nc1ccnn1C(C)(C)C
InChIInChI=1S/C13H16F3N5O2.C5H9NO2.C4H8O/c1-12(2,3)21-9(5-6-17-21)18-11(22)8-7-10(19-20(8)4)23-13(14,15)16;1-5(2-3-5)6-4(7)8;1-2-4-5-3-1/h5-7H,1-4H3,(H,18,22);6H,2-3H2,1H3,(H,7,8);1-4H2
InChIKeyIMXWTJPCCZOILP-UHFFFAOYSA-N
XLogP4.13
TPSA132.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane?
The IUPAC name of N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane (CID 164879918) is N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane.
What is the SMILES notation for N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane?
The canonical SMILES for N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane is C1CCOC1.CC1(NC(=O)O)CC1.Cn1nc(OC(F)(F)F)cc1C(=O)Nc1ccnn1C(C)(C)C.
What is the InChIKey of N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane?
The InChIKey is IMXWTJPCCZOILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O2.C5H9NO2.C4H8O/c1-12(2,3)21-9(5-6-17-21)18-11(22)8-7-10(19-20(8)4)23-13(14,15)16;1-5(2-3-5)6-4(7)8;1-2-4-5-3-1/h5-7H,1-4H3,(H,18,22);6H,2-3H2,1H3,(H,7,8);1-4H2.
What are the key properties of N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane?
N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane has a molecular weight of 518.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylpyrazol-3-yl)-1-methyl-3-(trifluoromethoxy)pyrazole-5-carboxamide;(1-methylcyclopropyl)carbamic acid;oxolane is sourced from PubChem (CID 164879918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).