3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide

C30H35N7O2S — CID 11847344

IUPAC3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)N[C@H](CN5CCCC5)c5ccccc5)sc34)cc2)CC1
InChIInChI=1S/C30H35N7O2S/c1-35-15-17-37(18-16-35)23-11-9-22(10-12-23)29(38)32-28-27-24(33-34-28)19-26(40-27)30(39)31-25(20-36-13-5-6-14-36)21-7-3-2-4-8-21/h2-4,7-12,19,25H,5-6,13-18,20H2,1H3,(H,31,39)(H2,32,33,34,38)/t25-/m1/s1
InChIKeyCVFGOMDPOQIAPD-RUZDIDTESA-N
MW557.72 g/mol
LogP4.20
Rot. Bonds8

About 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide

3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide (PubChem CID 11847344) has the molecular formula C30H35N7O2S and a molecular weight of 557.72 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
PubChem CID11847344
Molecular FormulaC30H35N7O2S
Molecular Weight557.72 g/mol
Exact Mass557.26
IUPAC Name3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)N[C@H](CN5CCCC5)c5ccccc5)sc34)cc2)CC1
InChIInChI=1S/C30H35N7O2S/c1-35-15-17-37(18-16-35)23-11-9-22(10-12-23)29(38)32-28-27-24(33-34-28)19-26(40-27)30(39)31-25(20-36-13-5-6-14-36)21-7-3-2-4-8-21/h2-4,7-12,19,25H,5-6,13-18,20H2,1H3,(H,31,39)(H2,32,33,34,38)/t25-/m1/s1
InChIKeyCVFGOMDPOQIAPD-RUZDIDTESA-N
XLogP4.20
TPSA96.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide with MolForge

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Related Compounds

3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1R)-1-phenylpropyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846878
N-benzhydryl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846703
methyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxylate
CID 68825056
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11847024
N-[(2,4-difluorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846528
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
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
3-[(4-fluorobenzoyl)amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 68826626
ethyl 3-[(4-morpholin-4-ylbenzoyl)amino]-5-[[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamoyl]thieno[3,2-d]pyrazole-1-carboxylate
CID 66786779
N-[(4-fluorophenyl)methyl]-3-[(4-morpholin-4-ylbenzoyl)amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11847194
4-(4-methylpiperazin-1-yl)-N-[6-(2-phenoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982216
N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]-3-(thiophene-2-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 66786410

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide (CID 11847344) is 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The canonical SMILES for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)N[C@H](CN5CCCC5)c5ccccc5)sc34)cc2)CC1.
What is the InChIKey of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The InChIKey is CVFGOMDPOQIAPD-RUZDIDTESA-N. The full InChI is InChI=1S/C30H35N7O2S/c1-35-15-17-37(18-16-35)23-11-9-22(10-12-23)29(38)32-28-27-24(33-34-28)19-26(40-27)30(39)31-25(20-36-13-5-6-14-36)21-7-3-2-4-8-21/h2-4,7-12,19,25H,5-6,13-18,20H2,1H3,(H,31,39)(H2,32,33,34,38)/t25-/m1/s1.
What are the key properties of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide?
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide is sourced from PubChem (CID 11847344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).