5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C19H16F4N4O2 — CID 19286649

IUPAC5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2onc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2C1
InChIInChI=1S/C19H16F4N4O2/c1-9-2-3-14-10(6-9)18(26-29-14)19(28)24-15-4-5-27(25-15)8-11-16(22)12(20)7-13(21)17(11)23/h4-5,7,9H,2-3,6,8H2,1H3,(H,24,25,28)
InChIKeyGNMOXOXOBBLYFY-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.85
Rot. Bonds4

About 5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19286649) has the molecular formula C19H16F4N4O2 and a molecular weight of 408.36 g/mol. Its IUPAC name is 5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19286649
Molecular FormulaC19H16F4N4O2
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2onc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2C1
InChIInChI=1S/C19H16F4N4O2/c1-9-2-3-14-10(6-9)18(26-29-14)19(28)24-15-4-5-27(25-15)8-11-16(22)12(20)7-13(21)17(11)23/h4-5,7,9H,2-3,6,8H2,1H3,(H,24,25,28)
InChIKeyGNMOXOXOBBLYFY-UHFFFAOYSA-N
XLogP3.85
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19396482
5-methyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19408025
5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19285245
5-tert-butyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19283827
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19396704
4-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286680
5-methyl-N-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254425
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19393174
N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19286658
N-[4-(diethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19581940
(5S)-N-(4-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660402
4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286564

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19286649) is 5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC1CCc2onc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2C1.
What is the InChIKey of 5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is GNMOXOXOBBLYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2/c1-9-2-3-14-10(6-9)18(26-29-14)19(28)24-15-4-5-27(25-15)8-11-16(22)12(20)7-13(21)17(11)23/h4-5,7,9H,2-3,6,8H2,1H3,(H,24,25,28).
What are the key properties of 5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 408.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19286649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).