N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide

C25H25N5O3S — CID 20595342

IUPACN-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(C)(=O)=O)cc1)N(C)C
InChIInChI=1S/C25H25N5O3S/c1-16-13-22(25(31)27-20-11-9-17(10-12-20)24(26)29(2)3)30(28-16)21-14-18-7-5-6-8-19(18)15-23(21)34(4,32)33/h5-15,26H,1-4H3,(H,27,31)/b26-24-
InChIKeyPBVDLWMSUNJNCR-LCUIJRPUSA-N
MW475.57 g/mol
LogP3.88
Rot. Bonds5

About N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide

N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide (PubChem CID 20595342) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
PubChem CID20595342
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC NameN-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(C)(=O)=O)cc1)N(C)C
InChIInChI=1S/C25H25N5O3S/c1-16-13-22(25(31)27-20-11-9-17(10-12-20)24(26)29(2)3)30(28-16)21-14-18-7-5-6-8-19(18)15-23(21)34(4,32)33/h5-15,26H,1-4H3,(H,27,31)/b26-24-
InChIKeyPBVDLWMSUNJNCR-LCUIJRPUSA-N
XLogP3.88
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide (CID 20595342) is N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(C)(=O)=O)cc1)N(C)C.
What is the InChIKey of N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide?
The InChIKey is PBVDLWMSUNJNCR-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-16-13-22(25(31)27-20-11-9-17(10-12-20)24(26)29(2)3)30(28-16)21-14-18-7-5-6-8-19(18)15-23(21)34(4,32)33/h5-15,26H,1-4H3,(H,27,31)/b26-24-.
What are the key properties of N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide?
N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 20595342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).