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

C19H16F3N7O3 — CID 122638554

IUPAC2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1coc(-c2ccn[nH]2)n1
InChIInChI=1S/C19H16F3N7O3/c20-19(21,22)11-31-8-7-29-9-14(16(28-29)12-3-1-2-5-23-12)25-17(30)15-10-32-18(26-15)13-4-6-24-27-13/h1-6,9-10H,7-8,11H2,(H,24,27)(H,25,30)
InChIKeyKWHQPSWOTPMMIJ-UHFFFAOYSA-N
MW447.38 g/mol
LogP3.15
Rot. Bonds8

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

2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 122638554) has the molecular formula C19H16F3N7O3 and a molecular weight of 447.38 g/mol. Its IUPAC name is 2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID122638554
Molecular FormulaC19H16F3N7O3
Molecular Weight447.38 g/mol
Exact Mass447.13
IUPAC Name2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1coc(-c2ccn[nH]2)n1
InChIInChI=1S/C19H16F3N7O3/c20-19(21,22)11-31-8-7-29-9-14(16(28-29)12-3-1-2-5-23-12)25-17(30)15-10-32-18(26-15)13-4-6-24-27-13/h1-6,9-10H,7-8,11H2,(H,24,27)(H,25,30)
InChIKeyKWHQPSWOTPMMIJ-UHFFFAOYSA-N
XLogP3.15
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 122638554) is 2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1coc(-c2ccn[nH]2)n1.
What is the InChIKey of 2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is KWHQPSWOTPMMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7O3/c20-19(21,22)11-31-8-7-29-9-14(16(28-29)12-3-1-2-5-23-12)25-17(30)15-10-32-18(26-15)13-4-6-24-27-13/h1-6,9-10H,7-8,11H2,(H,24,27)(H,25,30).
What are the key properties of 2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 447.38 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-5-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 122638554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).