N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide

C25H33N5O3 — CID 60511964

IUPACN-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide
SMILESCc1c(NC(C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H33N5O3/c1-15(26-21-16(2)29(3)30(23(21)32)20-7-5-4-6-8-20)22(31)27-24(33)28-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-8,15,17-19,26H,9-14H2,1-3H3,(H2,27,28,31,33)
InChIKeyOXCAGOFJIVCVHH-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.08
Rot. Bonds5

About N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide

N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide (PubChem CID 60511964) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide
PubChem CID60511964
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide
SMILESCc1c(NC(C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H33N5O3/c1-15(26-21-16(2)29(3)30(23(21)32)20-7-5-4-6-8-20)22(31)27-24(33)28-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-8,15,17-19,26H,9-14H2,1-3H3,(H2,27,28,31,33)
InChIKeyOXCAGOFJIVCVHH-UHFFFAOYSA-N
XLogP3.08
TPSA97.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1-adamantylcarbamoyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9345960
N-(2,4-dichlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide
CID 55351325
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-nitrophenyl)-1-adamantyl]urea
CID 3451947
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
2-(2,3-dimethylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 51224570
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 42887204
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9348784
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
(2R)-N-(1-adamantylcarbamoyl)-2-[benzyl(methyl)amino]propanamide
CID 9346080
2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2899652
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 9347931

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide (CID 60511964) is N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide is Cc1c(NC(C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide?
The InChIKey is OXCAGOFJIVCVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-15(26-21-16(2)29(3)30(23(21)32)20-7-5-4-6-8-20)22(31)27-24(33)28-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-8,15,17-19,26H,9-14H2,1-3H3,(H2,27,28,31,33).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide?
N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide has a molecular weight of 451.57 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide is sourced from PubChem (CID 60511964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).