5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide

C22H20Cl3N3O — CID 4673188

IUPAC5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C22H20Cl3N3O/c1-13-20(21(25)28(27-13)12-15-9-10-16(23)11-18(15)24)22(29)26-19-8-4-6-14-5-2-3-7-17(14)19/h2-3,5,7,9-11,19H,4,6,8,12H2,1H3,(H,26,29)
InChIKeyBLHDQZRYPMMZDK-UHFFFAOYSA-N
MW448.78 g/mol
LogP6.01
Rot. Bonds4

About 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide

5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide (PubChem CID 4673188) has the molecular formula C22H20Cl3N3O and a molecular weight of 448.78 g/mol. Its IUPAC name is 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
PubChem CID4673188
Molecular FormulaC22H20Cl3N3O
Molecular Weight448.78 g/mol
Exact Mass447.07
IUPAC Name5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C22H20Cl3N3O/c1-13-20(21(25)28(27-13)12-15-9-10-16(23)11-18(15)24)22(29)26-19-8-4-6-14-5-2-3-7-17(14)19/h2-3,5,7,9-11,19H,4,6,8,12H2,1H3,(H,26,29)
InChIKeyBLHDQZRYPMMZDK-UHFFFAOYSA-N
XLogP6.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide (CID 4673188) is 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide is Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)NC1CCCc2ccccc21.
What is the InChIKey of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide?
The InChIKey is BLHDQZRYPMMZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O/c1-13-20(21(25)28(27-13)12-15-9-10-16(23)11-18(15)24)22(29)26-19-8-4-6-14-5-2-3-7-17(14)19/h2-3,5,7,9-11,19H,4,6,8,12H2,1H3,(H,26,29).
What are the key properties of 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide?
5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide has a molecular weight of 448.78 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 4673188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).