1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

C21H29F3N6O5 — CID 169142520

IUPAC1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESC1CCOC1.CC(C)n1nc(OCC(F)(F)F)cc1C(=O)Nc1ccn[nH]1.O=C(O)NC12CC1C2
InChIInChI=1S/C12H14F3N5O2.C5H7NO2.C4H8O/c1-7(2)20-8(11(21)17-9-3-4-16-18-9)5-10(19-20)22-6-12(13,14)15;7-4(8)6-5-1-3(5)2-5;1-2-4-5-3-1/h3-5,7H,6H2,1-2H3,(H2,16,17,18,21);3,6H,1-2H2,(H,7,8);1-4H2
InChIKeyKZRNZTYMOANCIQ-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.59
Rot. Bonds6

About 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (PubChem CID 169142520) has the molecular formula C21H29F3N6O5 and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
PubChem CID169142520
Molecular FormulaC21H29F3N6O5
Molecular Weight502.49 g/mol
Exact Mass502.22
IUPAC Name1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESC1CCOC1.CC(C)n1nc(OCC(F)(F)F)cc1C(=O)Nc1ccn[nH]1.O=C(O)NC12CC1C2
InChIInChI=1S/C12H14F3N5O2.C5H7NO2.C4H8O/c1-7(2)20-8(11(21)17-9-3-4-16-18-9)5-10(19-20)22-6-12(13,14)15;7-4(8)6-5-1-3(5)2-5;1-2-4-5-3-1/h3-5,7H,6H2,1-2H3,(H2,16,17,18,21);3,6H,1-2H2,(H,7,8);1-4H2
InChIKeyKZRNZTYMOANCIQ-UHFFFAOYSA-N
XLogP3.59
TPSA143.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The IUPAC name of 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (CID 169142520) is 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.
What is the SMILES notation for 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The canonical SMILES for 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is C1CCOC1.CC(C)n1nc(OCC(F)(F)F)cc1C(=O)Nc1ccn[nH]1.O=C(O)NC12CC1C2.
What is the InChIKey of 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The InChIKey is KZRNZTYMOANCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2.C5H7NO2.C4H8O/c1-7(2)20-8(11(21)17-9-3-4-16-18-9)5-10(19-20)22-6-12(13,14)15;7-4(8)6-5-1-3(5)2-5;1-2-4-5-3-1/h3-5,7H,6H2,1-2H3,(H2,16,17,18,21);3,6H,1-2H2,(H,7,8);1-4H2.
What are the key properties of 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.0]butanylcarbamic acid;oxolane;1-propan-2-yl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 169142520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).