N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

C26H32N4O3S — CID 23097974

IUPACN-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCc1c(NC(=O)C(C)Sc2ccc(NC(=O)CC(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H32N4O3S/c1-17-23(25(33)30(29(17)6)20-10-8-7-9-11-20)28-24(32)18(2)34-21-14-12-19(13-15-21)27-22(31)16-26(3,4)5/h7-15,18H,16H2,1-6H3,(H,27,31)(H,28,32)
InChIKeyWBFBZHVLRYMLQV-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.98
Rot. Bonds7

About N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 23097974) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID23097974
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC NameN-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCc1c(NC(=O)C(C)Sc2ccc(NC(=O)CC(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H32N4O3S/c1-17-23(25(33)30(29(17)6)20-10-8-7-9-11-20)28-24(32)18(2)34-21-14-12-19(13-15-21)27-22(31)16-26(3,4)5/h7-15,18H,16H2,1-6H3,(H,27,31)(H,28,32)
InChIKeyWBFBZHVLRYMLQV-UHFFFAOYSA-N
XLogP4.98
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenylacetamide
CID 21171403
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 1221916
N-[(Z)-3-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714599
2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2899652
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23801450
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813082
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 7654865
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide
CID 40730788
3,3-dimethyl-N-[4-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylphenyl]butanamide
CID 22776030

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 23097974) is N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is Cc1c(NC(=O)C(C)Sc2ccc(NC(=O)CC(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is WBFBZHVLRYMLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-17-23(25(33)30(29(17)6)20-10-8-7-9-11-20)28-24(32)18(2)34-21-14-12-19(13-15-21)27-22(31)16-26(3,4)5/h7-15,18H,16H2,1-6H3,(H,27,31)(H,28,32).
What are the key properties of N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 480.63 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23097974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).