1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide

C19H27ClN4O3S — CID 55693629

IUPAC1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(C)C
InChIInChI=1S/C19H27ClN4O3S/c1-5-28(26,27)23(4)12-6-11-21-19(25)17-13-22-24(18(17)14(2)3)16-9-7-15(20)8-10-16/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,25)
InChIKeyVJCJUXGBPCLJEC-UHFFFAOYSA-N
MW426.97 g/mol
LogP3.05
Rot. Bonds9

About 1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 55693629) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID55693629
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC Name1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(C)C
InChIInChI=1S/C19H27ClN4O3S/c1-5-28(26,27)23(4)12-6-11-21-19(25)17-13-22-24(18(17)14(2)3)16-9-7-15(20)8-10-16/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,25)
InChIKeyVJCJUXGBPCLJEC-UHFFFAOYSA-N
XLogP3.05
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide (CID 55693629) is 1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide is CCS(=O)(=O)N(C)CCCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is VJCJUXGBPCLJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3S/c1-5-28(26,27)23(4)12-6-11-21-19(25)17-13-22-24(18(17)14(2)3)16-9-7-15(20)8-10-16/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,25).
What are the key properties of 1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 426.97 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55693629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).