methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate

C31H35N7O4S — CID 68828468

IUPACmethyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc2c(s1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)nn2C(=O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C31H35N7O4S/c1-34-12-16-36(17-13-34)23-8-4-21(5-9-23)29(39)32-28-27-25(20-26(43-27)31(41)42-3)38(33-28)30(40)22-6-10-24(11-7-22)37-18-14-35(2)15-19-37/h4-11,20H,12-19H2,1-3H3,(H,32,33,39)
InChIKeyLNNFSZBMSKFEFK-UHFFFAOYSA-N
MW601.73 g/mol
LogP3.33
Rot. Bonds6

About methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate

methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate (PubChem CID 68828468) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate
PubChem CID68828468
Molecular FormulaC31H35N7O4S
Molecular Weight601.73 g/mol
Exact Mass601.25
IUPAC Namemethyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc2c(s1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)nn2C(=O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C31H35N7O4S/c1-34-12-16-36(17-13-34)23-8-4-21(5-9-23)29(39)32-28-27-25(20-26(43-27)31(41)42-3)38(33-28)30(40)22-6-10-24(11-7-22)37-18-14-35(2)15-19-37/h4-11,20H,12-19H2,1-3H3,(H,32,33,39)
InChIKeyLNNFSZBMSKFEFK-UHFFFAOYSA-N
XLogP3.33
TPSA103.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate with MolForge

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Related Compounds

methyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxylate
CID 68825056
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate
CID 134050303
N-ethyl-3-[[4-(4-ethylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-1-carboxamide
CID 68826959
2-methylpropyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate
CID 67031084
N-benzhydryl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846703
benzyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]carbamoyl]thieno[3,2-c]pyrazole-1-carboxylate
CID 67030564
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate
CID 143531790
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11847024
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1R)-1-phenylpropyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846878
N-[(2,4-difluorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846528

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate (CID 68828468) is methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate is COC(=O)c1cc2c(s1)c(NC(=O)c1ccc(N3CCN(C)CC3)cc1)nn2C(=O)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate?
The InChIKey is LNNFSZBMSKFEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-34-12-16-36(17-13-34)23-8-4-21(5-9-23)29(39)32-28-27-25(20-26(43-27)31(41)42-3)38(33-28)30(40)22-6-10-24(11-7-22)37-18-14-35(2)15-19-37/h4-11,20H,12-19H2,1-3H3,(H,32,33,39).
What are the key properties of methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate?
methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate has a molecular weight of 601.73 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-methylpiperazin-1-yl)benzoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thieno[3,2-c]pyrazole-5-carboxylate is sourced from PubChem (CID 68828468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).