N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide

C20H21F2N7O3 — CID 134544236

IUPACN-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide
SMILESC=NN/C=C(\C)c1nc(C(=O)Nc2cn(CCOCC(F)F)nc2-c2ccccn2)co1
InChIInChI=1S/C20H21F2N7O3/c1-13(9-25-23-2)20-27-16(11-32-20)19(30)26-15-10-29(7-8-31-12-17(21)22)28-18(15)14-5-3-4-6-24-14/h3-6,9-11,17,25H,2,7-8,12H2,1H3,(H,26,30)/b13-9+
InChIKeySYIUNIKZGZRZJN-UKTHLTGXSA-N
MW445.43 g/mol
LogP3.03
Rot. Bonds11

About N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide

N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 134544236) has the molecular formula C20H21F2N7O3 and a molecular weight of 445.43 g/mol. Its IUPAC name is N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID134544236
Molecular FormulaC20H21F2N7O3
Molecular Weight445.43 g/mol
Exact Mass445.17
IUPAC NameN-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide
SMILESC=NN/C=C(\C)c1nc(C(=O)Nc2cn(CCOCC(F)F)nc2-c2ccccn2)co1
InChIInChI=1S/C20H21F2N7O3/c1-13(9-25-23-2)20-27-16(11-32-20)19(30)26-15-10-29(7-8-31-12-17(21)22)28-18(15)14-5-3-4-6-24-14/h3-6,9-11,17,25H,2,7-8,12H2,1H3,(H,26,30)/b13-9+
InChIKeySYIUNIKZGZRZJN-UKTHLTGXSA-N
XLogP3.03
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide (CID 134544236) is N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide is C=NN/C=C(\C)c1nc(C(=O)Nc2cn(CCOCC(F)F)nc2-c2ccccn2)co1.
What is the InChIKey of N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is SYIUNIKZGZRZJN-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H21F2N7O3/c1-13(9-25-23-2)20-27-16(11-32-20)19(30)26-15-10-29(7-8-31-12-17(21)22)28-18(15)14-5-3-4-6-24-14/h3-6,9-11,17,25H,2,7-8,12H2,1H3,(H,26,30)/b13-9+.
What are the key properties of N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide?
N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 445.43 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 134544236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).