1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone

C24H15BrClF3N4O6 — CID 74538862

IUPAC1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(Cl)c1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H15BrClF3N4O6/c1-12(34)31-19(11-18(30-31)13-5-7-15(25)8-6-13)16-3-2-4-17(26)22(16)39-23-20(32(35)36)9-14(24(27,28)29)10-21(23)33(37)38/h2-10,19H,11H2,1H3
InChIKeyOYKHPEMSYQGMQO-UHFFFAOYSA-N
MW627.76 g/mol
LogP7.43
Rot. Bonds6

About 1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 74538862) has the molecular formula C24H15BrClF3N4O6 and a molecular weight of 627.76 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID74538862
Molecular FormulaC24H15BrClF3N4O6
Molecular Weight627.76 g/mol
Exact Mass625.98
IUPAC Name1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(Cl)c1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H15BrClF3N4O6/c1-12(34)31-19(11-18(30-31)13-5-7-15(25)8-6-13)16-3-2-4-17(26)22(16)39-23-20(32(35)36)9-14(24(27,28)29)10-21(23)33(37)38/h2-10,19H,11H2,1H3
InChIKeyOYKHPEMSYQGMQO-UHFFFAOYSA-N
XLogP7.43
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone (CID 74538862) is 1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(Cl)c1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OYKHPEMSYQGMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrClF3N4O6/c1-12(34)31-19(11-18(30-31)13-5-7-15(25)8-6-13)16-3-2-4-17(26)22(16)39-23-20(32(35)36)9-14(24(27,28)29)10-21(23)33(37)38/h2-10,19H,11H2,1H3.
What are the key properties of 1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 627.76 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-3-[3-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 74538862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).