N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide

C25H24N4OS — CID 43019372

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C25H24N4OS/c1-18-23(19(2)29(28-18)17-20-10-5-3-6-11-20)16-27-24(30)22-14-9-15-26-25(22)31-21-12-7-4-8-13-21/h3-15H,16-17H2,1-2H3,(H,27,30)
InChIKeyMLDTWCZMAZLTFT-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.02
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 43019372) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID43019372
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C25H24N4OS/c1-18-23(19(2)29(28-18)17-20-10-5-3-6-11-20)16-27-24(30)22-14-9-15-26-25(22)31-21-12-7-4-8-13-21/h3-15H,16-17H2,1-2H3,(H,27,30)
InChIKeyMLDTWCZMAZLTFT-UHFFFAOYSA-N
XLogP5.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34463265
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 24532851
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-chloropyridine-4-carboxamide
CID 34306724
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide
CID 17499102
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide
CID 17393796
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]-2-methylbenzamide
CID 8944660
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 86994365

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide (CID 43019372) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccnc1Sc1ccccc1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is MLDTWCZMAZLTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-18-23(19(2)29(28-18)17-20-10-5-3-6-11-20)16-27-24(30)22-14-9-15-26-25(22)31-21-12-7-4-8-13-21/h3-15H,16-17H2,1-2H3,(H,27,30).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 43019372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).