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

C20H27F3N6O4 — CID 169141870

IUPAC1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESC1CCCC1.Cn1nc(OCC(F)(F)F)cc1C(=O)Nc1ccn[nH]1.O=C(O)NC12CC1C2
InChIInChI=1S/C10H10F3N5O2.C5H7NO2.C5H10/c1-18-6(9(19)15-7-2-3-14-16-7)4-8(17-18)20-5-10(11,12)13;7-4(8)6-5-1-3(5)2-5;1-2-4-5-3-1/h2-4H,5H2,1H3,(H2,14,15,16,19);3,6H,1-2H2,(H,7,8);1-5H2
InChIKeyQDDXFLVQWRDGRK-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.70
Rot. Bonds5

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

1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (PubChem CID 169141870) has the molecular formula C20H27F3N6O4 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
PubChem CID169141870
Molecular FormulaC20H27F3N6O4
Molecular Weight472.47 g/mol
Exact Mass472.20
IUPAC Name1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESC1CCCC1.Cn1nc(OCC(F)(F)F)cc1C(=O)Nc1ccn[nH]1.O=C(O)NC12CC1C2
InChIInChI=1S/C10H10F3N5O2.C5H7NO2.C5H10/c1-18-6(9(19)15-7-2-3-14-16-7)4-8(17-18)20-5-10(11,12)13;7-4(8)6-5-1-3(5)2-5;1-2-4-5-3-1/h2-4H,5H2,1H3,(H2,14,15,16,19);3,6H,1-2H2,(H,7,8);1-5H2
InChIKeyQDDXFLVQWRDGRK-UHFFFAOYSA-N
XLogP3.70
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The IUPAC name of 1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (CID 169141870) is 1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-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;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The canonical SMILES for 1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is C1CCCC1.Cn1nc(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;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The InChIKey is QDDXFLVQWRDGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2.C5H7NO2.C5H10/c1-18-6(9(19)15-7-2-3-14-16-7)4-8(17-18)20-5-10(11,12)13;7-4(8)6-5-1-3(5)2-5;1-2-4-5-3-1/h2-4H,5H2,1H3,(H2,14,15,16,19);3,6H,1-2H2,(H,7,8);1-5H2.
What are the key properties of 1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide has a molecular weight of 472.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.0]butanylcarbamic acid;cyclopentane;1-methyl-N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 169141870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).