N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide

C21H24F2N4O3 — CID 66928540

IUPACN-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2oc(C)nc2C(=O)Nc2cnn(CCCCC(C)(F)F)c2)cc1
InChIInChI=1S/C21H24F2N4O3/c1-14-25-18(19(30-14)15-6-8-17(29-3)9-7-15)20(28)26-16-12-24-27(13-16)11-5-4-10-21(2,22)23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,26,28)
InChIKeyJVRAPULPCWMQIX-UHFFFAOYSA-N
MW418.44 g/mol
LogP4.93
Rot. Bonds9

About N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide

N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide (PubChem CID 66928540) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide
PubChem CID66928540
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC NameN-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2oc(C)nc2C(=O)Nc2cnn(CCCCC(C)(F)F)c2)cc1
InChIInChI=1S/C21H24F2N4O3/c1-14-25-18(19(30-14)15-6-8-17(29-3)9-7-15)20(28)26-16-12-24-27(13-16)11-5-4-10-21(2,22)23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,26,28)
InChIKeyJVRAPULPCWMQIX-UHFFFAOYSA-N
XLogP4.93
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 42646541
(3,4-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928307
(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928994
N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxamide
CID 66928869
N-[1-[[5-(1,1-difluoroethyl)furan-2-yl]methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 66929054
methyl 2-[4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]pyrazol-1-yl]acetate
CID 79166313
4-[4-(4-methoxyphenyl)pyrazol-1-yl]butanoic acid
CID 139033660
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19410019
2,6-dihydroxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 103749044
2-(4-methoxyphenyl)-N-[1-(2-phenylethyl)pyrazol-4-yl]acetamide
CID 95744739
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19340083
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19340659

Frequently Asked Questions

What is the IUPAC name of N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide (CID 66928540) is N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide is COc1ccc(-c2oc(C)nc2C(=O)Nc2cnn(CCCCC(C)(F)F)c2)cc1.
What is the InChIKey of N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is JVRAPULPCWMQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-14-25-18(19(30-14)15-6-8-17(29-3)9-7-15)20(28)26-16-12-24-27(13-16)11-5-4-10-21(2,22)23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,26,28).
What are the key properties of N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide?
N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5,5-difluorohexyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 66928540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).