(1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

C17H26N4O2 — CID 78819952

IUPAC(1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)OCc1cnn(C)c1
InChIInChI=1S/C17H26N4O2/c1-12(2)9-21-14(4)16(13(3)19-21)6-7-17(22)23-11-15-8-18-20(5)10-15/h8,10,12H,6-7,9,11H2,1-5H3
InChIKeyWPLGHDOUMRODOH-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.57
Rot. Bonds7

About (1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

(1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (PubChem CID 78819952) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
PubChem CID78819952
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)OCc1cnn(C)c1
InChIInChI=1S/C17H26N4O2/c1-12(2)9-21-14(4)16(13(3)19-21)6-7-17(22)23-11-15-8-18-20(5)10-15/h8,10,12H,6-7,9,11H2,1-5H3
InChIKeyWPLGHDOUMRODOH-UHFFFAOYSA-N
XLogP2.57
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
(5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 78842237
4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 35714370
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 45351683
1-(1-methylpyrazol-4-yl)-5-(1,3,5-trimethylpyrazol-4-yl)pentan-3-one
CID 103024140
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 86956368
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(ethoxymethyl)phenyl]methyl]propanamide
CID 37358059
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
CID 119633381
methyl N-[4-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]carbamate
CID 55732390
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46648406
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55747151

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The IUPAC name of (1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (CID 78819952) is (1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for (1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The canonical SMILES for (1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is Cc1nn(CC(C)C)c(C)c1CCC(=O)OCc1cnn(C)c1.
What is the InChIKey of (1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The InChIKey is WPLGHDOUMRODOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12(2)9-21-14(4)16(13(3)19-21)6-7-17(22)23-11-15-8-18-20(5)10-15/h8,10,12H,6-7,9,11H2,1-5H3.
What are the key properties of (1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
(1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate has a molecular weight of 318.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 78819952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).