2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide

C20H21ClN4O3S — CID 78806729

IUPAC2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C20H21ClN4O3S/c1-24(2)15-6-4-14(5-7-15)13-25-19(10-11-22-25)23-20(26)17-12-16(29(3,27)28)8-9-18(17)21/h4-12H,13H2,1-3H3,(H,23,26)
InChIKeyRJAPKIPMFVKXBT-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.31
Rot. Bonds6

About 2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide

2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide (PubChem CID 78806729) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide
PubChem CID78806729
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C20H21ClN4O3S/c1-24(2)15-6-4-14(5-7-15)13-25-19(10-11-22-25)23-20(26)17-12-16(29(3,27)28)8-9-18(17)21/h4-12H,13H2,1-3H3,(H,23,26)
InChIKeyRJAPKIPMFVKXBT-UHFFFAOYSA-N
XLogP3.31
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide (CID 78806729) is 2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide is CN(C)c1ccc(Cn2nccc2NC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide?
The InChIKey is RJAPKIPMFVKXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-24(2)15-6-4-14(5-7-15)13-25-19(10-11-22-25)23-20(26)17-12-16(29(3,27)28)8-9-18(17)21/h4-12H,13H2,1-3H3,(H,23,26).
What are the key properties of 2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide?
2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide has a molecular weight of 432.93 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 78806729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).