3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide

C20H26N5OS+ — CID 9075039

IUPAC3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)NN4CC[NH+](C)CC4)sc32)cc1
InChIInChI=1S/C20H25N5OS/c1-14-4-6-16(7-5-14)13-25-20-17(15(2)21-25)12-18(27-20)19(26)22-24-10-8-23(3)9-11-24/h4-7,12H,8-11,13H2,1-3H3,(H,22,26)/p+1
InChIKeyBBNFGNVBQVUVOS-UHFFFAOYSA-O
MW384.53 g/mol
LogP1.24
Rot. Bonds4

About 3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide

3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 9075039) has the molecular formula C20H26N5OS+ and a molecular weight of 384.53 g/mol. Its IUPAC name is 3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID9075039
Molecular FormulaC20H26N5OS+
Molecular Weight384.53 g/mol
Exact Mass384.19
IUPAC Name3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)NN4CC[NH+](C)CC4)sc32)cc1
InChIInChI=1S/C20H25N5OS/c1-14-4-6-16(7-5-14)13-25-20-17(15(2)21-25)12-18(27-20)19(26)22-24-10-8-23(3)9-11-24/h4-7,12H,8-11,13H2,1-3H3,(H,22,26)/p+1
InChIKeyBBNFGNVBQVUVOS-UHFFFAOYSA-O
XLogP1.24
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 43050281
N-[4-(dimethylsulfamoyl)phenyl]-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 30245336
3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 17430757
N-(3-methoxypropyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 24502555
N-(2-aminospiro[2.3]hexan-5-yl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 167938241
N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 7961231
3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 25470437
N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 24517146
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
3-methyl-1-[(4-methylphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 9393456
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide (CID 9075039) is 3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1ccc(Cn2nc(C)c3cc(C(=O)NN4CC[NH+](C)CC4)sc32)cc1.
What is the InChIKey of 3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is BBNFGNVBQVUVOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5OS/c1-14-4-6-16(7-5-14)13-25-20-17(15(2)21-25)12-18(27-20)19(26)22-24-10-8-23(3)9-11-24/h4-7,12H,8-11,13H2,1-3H3,(H,22,26)/p+1.
What are the key properties of 3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 384.53 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methylphenyl)methyl]-N-(4-methylpiperazin-4-ium-1-yl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 9075039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).