5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C21H16Cl3N3O2 — CID 24880840

IUPAC5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(=O)C2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl3N3O2/c1-11-18(21(29)25-20(28)13-2-3-13)26-27(17-9-8-15(23)10-16(17)24)19(11)12-4-6-14(22)7-5-12/h4-10,13H,2-3H2,1H3,(H,25,28,29)
InChIKeyHSMQETNNZLFVEW-UHFFFAOYSA-N
MW448.74 g/mol
LogP5.47
Rot. Bonds4

About 5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 24880840) has the molecular formula C21H16Cl3N3O2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID24880840
Molecular FormulaC21H16Cl3N3O2
Molecular Weight448.74 g/mol
Exact Mass447.03
IUPAC Name5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(=O)C2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl3N3O2/c1-11-18(21(29)25-20(28)13-2-3-13)26-27(17-9-8-15(23)10-16(17)24)19(11)12-4-6-14(22)7-5-12/h4-10,13H,2-3H2,1H3,(H,25,28,29)
InChIKeyHSMQETNNZLFVEW-UHFFFAOYSA-N
XLogP5.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 24880840) is 5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NC(=O)C2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is HSMQETNNZLFVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N3O2/c1-11-18(21(29)25-20(28)13-2-3-13)26-27(17-9-8-15(23)10-16(17)24)19(11)12-4-6-14(22)7-5-12/h4-10,13H,2-3H2,1H3,(H,25,28,29).
What are the key properties of 5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 448.74 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 24880840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).