1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine

C52H43BrF9N13O7 — CID 161105938

IUPAC1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine
SMILESCc1cccc(CBr)c1.Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1.O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1cc(-c2ccco2)on1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H13F3N4O3.C11H8F3N3O2.C11H10F3N3.C8H9Br.C3H3N3O2/c20-19(21,22)13-4-1-3-12(7-13)10-26-11-14(9-23-26)24-18(27)15-8-17(29-25-15)16-5-2-6-28-16;12-11(13,14)9-3-1-2-8(4-9)6-16-7-10(5-15-16)17(18)19;12-11(13,14)9-3-1-2-8(4-9)6-17-7-10(15)5-16-17;1-7-3-2-4-8(5-7)6-9;7-6(8)3-1-4-5-2-3/h1-9,11H,10H2,(H,24,27);1-5,7H,6H2;1-5,7H,6,15H2;2-5H,6H2,1H3;1-2H,(H,4,5)
InChIKeyUJAZKGRLGMPQPP-UHFFFAOYSA-N
MW1212.89 g/mol
LogP13.05
Rot. Bonds12

About 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine

1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine (PubChem CID 161105938) has the molecular formula C52H43BrF9N13O7 and a molecular weight of 1212.89 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine
PubChem CID161105938
Molecular FormulaC52H43BrF9N13O7
Molecular Weight1212.89 g/mol
Exact Mass1211.24
IUPAC Name1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine
SMILESCc1cccc(CBr)c1.Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1.O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1cc(-c2ccco2)on1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H13F3N4O3.C11H8F3N3O2.C11H10F3N3.C8H9Br.C3H3N3O2/c20-19(21,22)13-4-1-3-12(7-13)10-26-11-14(9-23-26)24-18(27)15-8-17(29-25-15)16-5-2-6-28-16;12-11(13,14)9-3-1-2-8(4-9)6-16-7-10(5-15-16)17(18)19;12-11(13,14)9-3-1-2-8(4-9)6-17-7-10(15)5-16-17;1-7-3-2-4-8(5-7)6-9;7-6(8)3-1-4-5-2-3/h1-9,11H,10H2,(H,24,27);1-5,7H,6H2;1-5,7H,6,15H2;2-5H,6H2,1H3;1-2H,(H,4,5)
InChIKeyUJAZKGRLGMPQPP-UHFFFAOYSA-N
XLogP13.05
TPSA262.71 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.89
LogP ≤ 513.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine with MolForge

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Related Compounds

Ceapin-A7
CID 154730128
5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220556
N-(1-(2,4-bis(trifluoromethyl)benzyl)-5-methyl-1H-pyrazol-4-yl)-5-(furan-2-yl)isoxazole-3-carboxamide
CID 148212514
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 148373614
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 148373615
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 147002331
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 148373613
N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 149246814
N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 166634907
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 147463507
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 148367122
N-[1-[1-[2,3-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 156063873

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine?
The IUPAC name of 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine (CID 161105938) is 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine.
What is the SMILES notation for 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine?
The canonical SMILES for 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine is Cc1cccc(CBr)c1.Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1.O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1cc(-c2ccco2)on1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine?
The InChIKey is UJAZKGRLGMPQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3.C11H8F3N3O2.C11H10F3N3.C8H9Br.C3H3N3O2/c20-19(21,22)13-4-1-3-12(7-13)10-26-11-14(9-23-26)24-18(27)15-8-17(29-25-15)16-5-2-6-28-16;12-11(13,14)9-3-1-2-8(4-9)6-16-7-10(5-15-16)17(18)19;12-11(13,14)9-3-1-2-8(4-9)6-17-7-10(15)5-16-17;1-7-3-2-4-8(5-7)6-9;7-6(8)3-1-4-5-2-3/h1-9,11H,10H2,(H,24,27);1-5,7H,6H2;1-5,7H,6,15H2;2-5H,6H2,1H3;1-2H,(H,4,5).
What are the key properties of 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine?
1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine has a molecular weight of 1212.89 g/mol, XLogP of 13.05, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methylbenzene;5-(furan-2-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;4-nitro-1H-pyrazole;4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine is sourced from PubChem (CID 161105938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).