N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide

C24H28ClN5O2S — CID 58015612

IUPACN-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide
SMILESCN(C)CC(CC(=O)N1Cc2c(NC(=O)c3cccs3)n[nH]c2C1(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClN5O2S/c1-24(2)21-18(22(28-27-21)26-23(32)19-6-5-11-33-19)14-30(24)20(31)12-16(13-29(3)4)15-7-9-17(25)10-8-15/h5-11,16H,12-14H2,1-4H3,(H2,26,27,28,32)
InChIKeyNDTDFNCUQOIMIZ-UHFFFAOYSA-N
MW486.04 g/mol
LogP4.69
Rot. Bonds7

About N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide

N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 58015612) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID58015612
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC NameN-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide
SMILESCN(C)CC(CC(=O)N1Cc2c(NC(=O)c3cccs3)n[nH]c2C1(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClN5O2S/c1-24(2)21-18(22(28-27-21)26-23(32)19-6-5-11-33-19)14-30(24)20(31)12-16(13-29(3)4)15-7-9-17(25)10-8-15/h5-11,16H,12-14H2,1-4H3,(H2,26,27,28,32)
InChIKeyNDTDFNCUQOIMIZ-UHFFFAOYSA-N
XLogP4.69
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide
CID 24948260
(3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one
CID 146704552
6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-3-(thiophene-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015706
4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
CID 167663747
[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015627
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 24948258
[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-phenylcyclopropanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941801
(3S)-3-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 717591
[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane
CID 87536142
N-[6,6-dimethyl-5-(piperidine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
CID 10407738
N-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]thiophene-2-carboxamide
CID 20896251
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 43030544

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide (CID 58015612) is N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide is CN(C)CC(CC(=O)N1Cc2c(NC(=O)c3cccs3)n[nH]c2C1(C)C)c1ccc(Cl)cc1.
What is the InChIKey of N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is NDTDFNCUQOIMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c1-24(2)21-18(22(28-27-21)26-23(32)19-6-5-11-33-19)14-30(24)20(31)12-16(13-29(3)4)15-7-9-17(25)10-8-15/h5-11,16H,12-14H2,1-4H3,(H2,26,27,28,32).
What are the key properties of N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide?
N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 486.04 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-chlorophenyl)-4-(dimethylamino)butanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58015612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).