bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate

C25H18Cl4N4O5 — CID 13002616

IUPACbis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
SMILESCc1nn(C)c(OC(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H18Cl4N4O5/c1-11-19(21(34)15-7-5-13(26)9-17(15)28)23(32(3)30-11)37-25(36)38-24-20(12(2)31-33(24)4)22(35)16-8-6-14(27)10-18(16)29/h5-10H,1-4H3
InChIKeyBZYXVNXTFREIQN-UHFFFAOYSA-N
MW596.25 g/mol
LogP6.42
Rot. Bonds6

About bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate

bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate (PubChem CID 13002616) has the molecular formula C25H18Cl4N4O5 and a molecular weight of 596.25 g/mol. Its IUPAC name is bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate.

Molecular Properties

Compound Namebis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
PubChem CID13002616
Molecular FormulaC25H18Cl4N4O5
Molecular Weight596.25 g/mol
Exact Mass594.00
IUPAC Namebis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
SMILESCc1nn(C)c(OC(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H18Cl4N4O5/c1-11-19(21(34)15-7-5-13(26)9-17(15)28)23(32(3)30-11)37-25(36)38-24-20(12(2)31-33(24)4)22(35)16-8-6-14(27)10-18(16)29/h5-10H,1-4H3
InChIKeyBZYXVNXTFREIQN-UHFFFAOYSA-N
XLogP6.42
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.25
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
CID 12912156
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate
CID 12912178
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
CID 13252392
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
CID 12912180
[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
CID 13277512
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
CID 54418109
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone
CID 13361381
[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 175362188
[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone
CID 54301090
[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54182814

Frequently Asked Questions

What is the IUPAC name of bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate?
The IUPAC name of bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate (CID 13002616) is bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate.
What is the SMILES notation for bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate?
The canonical SMILES for bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate is Cc1nn(C)c(OC(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)c1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate?
The InChIKey is BZYXVNXTFREIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl4N4O5/c1-11-19(21(34)15-7-5-13(26)9-17(15)28)23(32(3)30-11)37-25(36)38-24-20(12(2)31-33(24)4)22(35)16-8-6-14(27)10-18(16)29/h5-10H,1-4H3.
What are the key properties of bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate?
bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate has a molecular weight of 596.25 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate is sourced from PubChem (CID 13002616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).