3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C24H23N5O2S — CID 55681366

IUPAC3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)NCc3ccc(N4CCNC(=O)C4)cc3)cc12
InChIInChI=1S/C24H23N5O2S/c1-16-20-13-21(32-24(20)29(27-16)19-5-3-2-4-6-19)23(31)26-14-17-7-9-18(10-8-17)28-12-11-25-22(30)15-28/h2-10,13H,11-12,14-15H2,1H3,(H,25,30)(H,26,31)
InChIKeyWUACBJSGAUUDER-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.26
Rot. Bonds5

About 3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55681366) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55681366
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)NCc3ccc(N4CCNC(=O)C4)cc3)cc12
InChIInChI=1S/C24H23N5O2S/c1-16-20-13-21(32-24(20)29(27-16)19-5-3-2-4-6-19)23(31)26-14-17-7-9-18(10-8-17)28-12-11-25-22(30)15-28/h2-10,13H,11-12,14-15H2,1H3,(H,25,30)(H,26,31)
InChIKeyWUACBJSGAUUDER-UHFFFAOYSA-N
XLogP3.26
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 24549522
2-tert-butyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 47724081
3-methyl-1-phenyl-N-(4-piperazin-1-ylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 66819349
N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 71897013
2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117
1-(4-fluorophenyl)-3-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46462449
3-methyl-1-phenyl-N-(2-piperazin-1-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 119445953
3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3134145
N-[(2-fluorophenyl)methyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 9107251
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 87043423
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
1-(4-fluorophenyl)-3-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 32585867

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 55681366) is 3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)NCc3ccc(N4CCNC(=O)C4)cc3)cc12.
What is the InChIKey of 3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is WUACBJSGAUUDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-16-20-13-21(32-24(20)29(27-16)19-5-3-2-4-6-19)23(31)26-14-17-7-9-18(10-8-17)28-12-11-25-22(30)15-28/h2-10,13H,11-12,14-15H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55681366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).