1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide

C21H17Cl2FN6O2 — CID 118513298

IUPAC1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2FN6O2/c1-11-19(21(32)30(28(11)3)17-7-5-4-6-15(17)24)25-20(31)18-12(2)29(27-26-18)16-9-8-13(22)10-14(16)23/h4-10H,1-3H3,(H,25,31)
InChIKeyMOKGJPFJPBCJGY-UHFFFAOYSA-N
MW475.31 g/mol
LogP4.07
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide

1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide (PubChem CID 118513298) has the molecular formula C21H17Cl2FN6O2 and a molecular weight of 475.31 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide
PubChem CID118513298
Molecular FormulaC21H17Cl2FN6O2
Molecular Weight475.31 g/mol
Exact Mass474.08
IUPAC Name1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2FN6O2/c1-11-19(21(32)30(28(11)3)17-7-5-4-6-15(17)24)25-20(31)18-12(2)29(27-26-18)16-9-8-13(22)10-14(16)23/h4-10H,1-3H3,(H,25,31)
InChIKeyMOKGJPFJPBCJGY-UHFFFAOYSA-N
XLogP4.07
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 118513299
CID 118513301
CID 118513301
CID 2797932
CID 2797932
CID 9152265
CID 9152265
CID 16649120
CID 16649120
CID 17014827
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CID 53565912
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CID 53583979
CID 53583979

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide (CID 118513298) is 1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The InChIKey is MOKGJPFJPBCJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN6O2/c1-11-19(21(32)30(28(11)3)17-7-5-4-6-15(17)24)25-20(31)18-12(2)29(27-26-18)16-9-8-13(22)10-14(16)23/h4-10H,1-3H3,(H,25,31).
What are the key properties of 1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide has a molecular weight of 475.31 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).