5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide

C20H17F3N6O3 — CID 122638656

IUPAC5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1ccc(-c2ccn[nH]2)o1
InChIInChI=1S/C20H17F3N6O3/c21-20(22,23)12-31-10-9-29-11-15(18(28-29)14-3-1-2-7-24-14)26-19(30)17-5-4-16(32-17)13-6-8-25-27-13/h1-8,11H,9-10,12H2,(H,25,27)(H,26,30)
InChIKeyIOLXVNMMZXMEFZ-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.76
Rot. Bonds8

About 5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide

5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 122638656) has the molecular formula C20H17F3N6O3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide
PubChem CID122638656
Molecular FormulaC20H17F3N6O3
Molecular Weight446.39 g/mol
Exact Mass446.13
IUPAC Name5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1ccc(-c2ccn[nH]2)o1
InChIInChI=1S/C20H17F3N6O3/c21-20(22,23)12-31-10-9-29-11-15(18(28-29)14-3-1-2-7-24-14)26-19(30)17-5-4-16(32-17)13-6-8-25-27-13/h1-8,11H,9-10,12H2,(H,25,27)(H,26,30)
InChIKeyIOLXVNMMZXMEFZ-UHFFFAOYSA-N
XLogP3.76
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide (CID 122638656) is 5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide is O=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1ccc(-c2ccn[nH]2)o1.
What is the InChIKey of 5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is IOLXVNMMZXMEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O3/c21-20(22,23)12-31-10-9-29-11-15(18(28-29)14-3-1-2-7-24-14)26-19(30)17-5-4-16(32-17)13-6-8-25-27-13/h1-8,11H,9-10,12H2,(H,25,27)(H,26,30).
What are the key properties of 5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide?
5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 122638656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).