5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole

C13H9Cl3N4 — CID 629871

IUPAC5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole
SMILESCc1c(-c2ccn[nH]2)cnn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl3N4/c1-7-9(12-2-3-17-19-12)6-18-20(7)13-10(15)4-8(14)5-11(13)16/h2-6H,1H3,(H,17,19)
InChIKeyTXEVPVJJMGIDOE-UHFFFAOYSA-N
MW327.60 g/mol
LogP4.53
Rot. Bonds2

About 5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole

5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole (PubChem CID 629871) has the molecular formula C13H9Cl3N4 and a molecular weight of 327.60 g/mol. Its IUPAC name is 5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole.

Molecular Properties

Compound Name5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole
PubChem CID629871
Molecular FormulaC13H9Cl3N4
Molecular Weight327.60 g/mol
Exact Mass325.99
IUPAC Name5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole
SMILESCc1c(-c2ccn[nH]2)cnn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl3N4/c1-7-9(12-2-3-17-19-12)6-18-20(7)13-10(15)4-8(14)5-11(13)16/h2-6H,1H3,(H,17,19)
InChIKeyTXEVPVJJMGIDOE-UHFFFAOYSA-N
XLogP4.53
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 118864360
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CID 2805719
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CID 101956968
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole?
The IUPAC name of 5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole (CID 629871) is 5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole.
What is the SMILES notation for 5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole?
The canonical SMILES for 5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole is Cc1c(-c2ccn[nH]2)cnn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole?
The InChIKey is TXEVPVJJMGIDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4/c1-7-9(12-2-3-17-19-12)6-18-20(7)13-10(15)4-8(14)5-11(13)16/h2-6H,1H3,(H,17,19).
What are the key properties of 5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole?
5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole has a molecular weight of 327.60 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1H-pyrazol-5-yl)-1-(2,4,6-trichlorophenyl)pyrazole is sourced from PubChem (CID 629871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).