3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide

C18H31N3O3 — CID 111486135

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C18H31N3O3/c1-13(2)11-21-15(4)16(14(3)20-21)5-6-17(22)19-12-18(23)7-9-24-10-8-18/h13,23H,5-12H2,1-4H3,(H,19,22)
InChIKeyNBKOUPCBBDDKNI-UHFFFAOYSA-N
MW337.46 g/mol
LogP1.75
Rot. Bonds7

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide (PubChem CID 111486135) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
PubChem CID111486135
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NCC1(O)CCOCC1
InChIInChI=1S/C18H31N3O3/c1-13(2)11-21-15(4)16(14(3)20-21)5-6-17(22)19-12-18(23)7-9-24-10-8-18/h13,23H,5-12H2,1-4H3,(H,19,22)
InChIKeyNBKOUPCBBDDKNI-UHFFFAOYSA-N
XLogP1.75
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445392
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 35161652
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]propanamide
CID 87043515
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide
CID 60550127
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119513068
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]propanamide
CID 55887219
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 55749074
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 31265452
5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid
CID 119245670
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-phenylcyclobutyl)propanamide
CID 51273239
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 38218916
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide (CID 111486135) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)NCC1(O)CCOCC1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
The InChIKey is NBKOUPCBBDDKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-13(2)11-21-15(4)16(14(3)20-21)5-6-17(22)19-12-18(23)7-9-24-10-8-18/h13,23H,5-12H2,1-4H3,(H,19,22).
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide has a molecular weight of 337.46 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide is sourced from PubChem (CID 111486135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).