4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid

C17H27N3O4 — CID 119215853

IUPAC4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCOCC1C(=O)O
InChIInChI=1S/C17H27N3O4/c1-11(2)9-20-13(4)14(12(3)18-20)5-6-16(21)19-7-8-24-10-15(19)17(22)23/h11,15H,5-10H2,1-4H3,(H,22,23)
InChIKeyQRBWGRFQNHVLNP-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.40
Rot. Bonds6

About 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid

4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid (PubChem CID 119215853) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid
PubChem CID119215853
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCOCC1C(=O)O
InChIInChI=1S/C17H27N3O4/c1-11(2)9-20-13(4)14(12(3)18-20)5-6-16(21)19-7-8-24-10-15(19)17(22)23/h11,15H,5-10H2,1-4H3,(H,22,23)
InChIKeyQRBWGRFQNHVLNP-UHFFFAOYSA-N
XLogP1.40
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195588
(3R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]morpholine-3-carboxylic acid
CID 125119453
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
CID 119633381
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210088
(3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid
CID 125152719
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119650956
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
CID 51926980
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 35161652
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134010213
1-(4-cyclopentylpiperazin-1-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134020714
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 119624181

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid (CID 119215853) is 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCOCC1C(=O)O.
What is the InChIKey of 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid?
The InChIKey is QRBWGRFQNHVLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-11(2)9-20-13(4)14(12(3)18-20)5-6-16(21)19-7-8-24-10-15(19)17(22)23/h11,15H,5-10H2,1-4H3,(H,22,23).
What are the key properties of 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid?
4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119215853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).