4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide

C23H24N6O3S — CID 176705883

IUPAC4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESCC1(C)NC(S)N(Cc2cccc(C(=O)Nc3cn(-c4ccccc4)nc3C(N)=O)c2)C1=O
InChIInChI=1S/C23H24N6O3S/c1-23(2)21(32)28(22(33)26-23)12-14-7-6-8-15(11-14)20(31)25-17-13-29(27-18(17)19(24)30)16-9-4-3-5-10-16/h3-11,13,22,26,33H,12H2,1-2H3,(H2,24,30)(H,25,31)
InChIKeyHJBXLYTVZDIACP-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.15
Rot. Bonds6

About 4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide

4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 176705883) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide
PubChem CID176705883
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESCC1(C)NC(S)N(Cc2cccc(C(=O)Nc3cn(-c4ccccc4)nc3C(N)=O)c2)C1=O
InChIInChI=1S/C23H24N6O3S/c1-23(2)21(32)28(22(33)26-23)12-14-7-6-8-15(11-14)20(31)25-17-13-29(27-18(17)19(24)30)16-9-4-3-5-10-16/h3-11,13,22,26,33H,12H2,1-2H3,(H2,24,30)(H,25,31)
InChIKeyHJBXLYTVZDIACP-UHFFFAOYSA-N
XLogP2.15
TPSA122.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[2-(hydroxymethyl)morpholin-4-yl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 176705203
4-(carbamoylamino)-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 11379910
N-(3-carbamoyl-1-phenylpyrazol-4-yl)-6-(1H-1,2,4-triazol-5-yl)pyridine-2-carboxamide
CID 176705792
4-(carbamoylamino)-1-[3-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrazole-3-carboxamide
CID 143035693
3-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]benzamide
CID 55631679
4-(carbamoylamino)-1-[4-[3-(2-cyanoethyl)phenyl]phenyl]pyrazole-3-carboxamide
CID 11406188
4-(carbamoylamino)-1-(3,4-dimethylphenyl)pyrazole-3-carboxamide;ethane
CID 143035629
methyl 1-phenyl-4-(phenylmethoxycarbonylamino)pyrazole-3-carboxylate
CID 176705772
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide
CID 102317126
3-[(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-phenylbenzamide
CID 78903832
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143357
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143114

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide (CID 176705883) is 4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide is CC1(C)NC(S)N(Cc2cccc(C(=O)Nc3cn(-c4ccccc4)nc3C(N)=O)c2)C1=O.
What is the InChIKey of 4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is HJBXLYTVZDIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-23(2)21(32)28(22(33)26-23)12-14-7-6-8-15(11-14)20(31)25-17-13-29(27-18(17)19(24)30)16-9-4-3-5-10-16/h3-11,13,22,26,33H,12H2,1-2H3,(H2,24,30)(H,25,31).
What are the key properties of 4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl)methyl]benzoyl]amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 176705883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).