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

C21H19N5O2S — CID 46540625

IUPAC3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCNC(=O)Nc1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1
InChIInChI=1S/C21H19N5O2S/c1-13-17-12-18(29-20(17)26(25-13)16-6-4-3-5-7-16)19(27)23-14-8-10-15(11-9-14)24-21(28)22-2/h3-12H,1-2H3,(H,23,27)(H2,22,24,28)
InChIKeyQKVSEDPDKIKCGO-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.40
Rot. Bonds4

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

3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46540625) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46540625
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCNC(=O)Nc1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1
InChIInChI=1S/C21H19N5O2S/c1-13-17-12-18(29-20(17)26(25-13)16-6-4-3-5-7-16)19(27)23-14-8-10-15(11-9-14)24-21(28)22-2/h3-12H,1-2H3,(H,23,27)(H2,22,24,28)
InChIKeyQKVSEDPDKIKCGO-UHFFFAOYSA-N
XLogP4.40
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
3-methyl-1-phenyl-N-(4-piperazin-1-ylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 66819349
3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 134704902
3-methyl-1-phenyl-N-(4-piperidin-4-ylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 66819584
3-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 66819577
methyl 2-[[2-[4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55781823
3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1310840
N-[5-[(4-chlorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1468170
N-(3-cyanophenyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2341628
3-methyl-1-phenyl-N-(3-sulfamoylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 9413201
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 5019286
N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 66819477

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 46540625) is 3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is CNC(=O)Nc1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1.
What is the InChIKey of 3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is QKVSEDPDKIKCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13-17-12-18(29-20(17)26(25-13)16-6-4-3-5-7-16)19(27)23-14-8-10-15(11-9-14)24-21(28)22-2/h3-12H,1-2H3,(H,23,27)(H2,22,24,28).
What are the key properties of 3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46540625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).