N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C23H25N7OS — CID 46683407

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(-n2nnnc2SCCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1C
InChIInChI=1S/C23H25N7OS/c1-15-9-8-12-20(16(15)2)30-23(25-27-28-30)32-14-13-21(31)24-22-17(3)26-29(18(22)4)19-10-6-5-7-11-19/h5-12H,13-14H2,1-4H3,(H,24,31)
InChIKeyREGVNPOJIIGGRG-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.20
Rot. Bonds7

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 46683407) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID46683407
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(-n2nnnc2SCCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1C
InChIInChI=1S/C23H25N7OS/c1-15-9-8-12-20(16(15)2)30-23(25-27-28-30)32-14-13-21(31)24-22-17(3)26-29(18(22)4)19-10-6-5-7-11-19/h5-12H,13-14H2,1-4H3,(H,24,31)
InChIKeyREGVNPOJIIGGRG-UHFFFAOYSA-N
XLogP4.20
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16649469
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55482784
3-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 3503382
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46683430
N-ethyl-3-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 3678773
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 4584339
N-(5-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 23775373
3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 52546807
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 46639372
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46683339
3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 46683632
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 46683407) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1cccc(-n2nnnc2SCCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1C.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is REGVNPOJIIGGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-15-9-8-12-20(16(15)2)30-23(25-27-28-30)32-14-13-21(31)24-22-17(3)26-29(18(22)4)19-10-6-5-7-11-19/h5-12H,13-14H2,1-4H3,(H,24,31).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 447.57 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 46683407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).