1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide

C18H16Cl2N4O3S — CID 155522863

IUPAC1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(S(C)(=O)=O)nc2)cnn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N4O3S/c1-11-14(10-23-24(11)13-4-5-15(19)16(20)7-13)18(25)22-9-12-3-6-17(21-8-12)28(2,26)27/h3-8,10H,9H2,1-2H3,(H,22,25)
InChIKeyRJVVUUKZPLAIFJ-UHFFFAOYSA-N
MW439.32 g/mol
LogP3.22
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide

1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide (PubChem CID 155522863) has the molecular formula C18H16Cl2N4O3S and a molecular weight of 439.32 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide
PubChem CID155522863
Molecular FormulaC18H16Cl2N4O3S
Molecular Weight439.32 g/mol
Exact Mass438.03
IUPAC Name1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(S(C)(=O)=O)nc2)cnn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N4O3S/c1-11-14(10-23-24(11)13-4-5-15(19)16(20)7-13)18(25)22-9-12-3-6-17(21-8-12)28(2,26)27/h3-8,10H,9H2,1-2H3,(H,22,25)
InChIKeyRJVVUUKZPLAIFJ-UHFFFAOYSA-N
XLogP3.22
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide (CID 155522863) is 1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCc2ccc(S(C)(=O)=O)nc2)cnn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The InChIKey is RJVVUUKZPLAIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O3S/c1-11-14(10-23-24(11)13-4-5-15(19)16(20)7-13)18(25)22-9-12-3-6-17(21-8-12)28(2,26)27/h3-8,10H,9H2,1-2H3,(H,22,25).
What are the key properties of 1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide has a molecular weight of 439.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-methyl-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 155522863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).