1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide

C20H24Cl2N4O2 — CID 86961111

IUPAC1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
SMILESCC(C)NC(=O)C1CCCC(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C20H24Cl2N4O2/c1-12(2)24-19(27)13-4-3-5-16(8-13)25-20(28)14-10-23-26(11-14)18-7-6-15(21)9-17(18)22/h6-7,9-13,16H,3-5,8H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyNKJTXLCBBCTFRQ-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.99
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide

1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 86961111) has the molecular formula C20H24Cl2N4O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
PubChem CID86961111
Molecular FormulaC20H24Cl2N4O2
Molecular Weight423.34 g/mol
Exact Mass422.13
IUPAC Name1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
SMILESCC(C)NC(=O)C1CCCC(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C20H24Cl2N4O2/c1-12(2)24-19(27)13-4-3-5-16(8-13)25-20(28)14-10-23-26(11-14)18-7-6-15(21)9-17(18)22/h6-7,9-13,16H,3-5,8H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyNKJTXLCBBCTFRQ-UHFFFAOYSA-N
XLogP3.99
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide (CID 86961111) is 1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide is CC(C)NC(=O)C1CCCC(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is NKJTXLCBBCTFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2/c1-12(2)24-19(27)13-4-3-5-16(8-13)25-20(28)14-10-23-26(11-14)18-7-6-15(21)9-17(18)22/h6-7,9-13,16H,3-5,8H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 423.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86961111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).