5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one

C19H30N6O2 — CID 70771752

IUPAC5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCC(n3nc(C)cc3C)C2)c(=O)n1CC
InChIInChI=1S/C19H30N6O2/c1-5-7-8-17-21-24(19(27)23(17)6-2)13-18(26)22-10-9-16(12-22)25-15(4)11-14(3)20-25/h11,16H,5-10,12-13H2,1-4H3
InChIKeyPASKCEKAFTZTNV-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.69
Rot. Bonds7

About 5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one

5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 70771752) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID70771752
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCC(n3nc(C)cc3C)C2)c(=O)n1CC
InChIInChI=1S/C19H30N6O2/c1-5-7-8-17-21-24(19(27)23(17)6-2)13-18(26)22-10-9-16(12-22)25-15(4)11-14(3)20-25/h11,16H,5-10,12-13H2,1-4H3
InChIKeyPASKCEKAFTZTNV-UHFFFAOYSA-N
XLogP1.69
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,2-Bis(3,5-dimethylpyrazol-1-yl)ethanone
CID 658280
N-(2-cyanoethyl)-2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-N-methylacetamide
CID 53623355
1-(4-Acetylpiperazin-1-yl)-2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 53623706
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 53626948
2-(Cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922449
2-[7-amino-3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl]-N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-5-yl)methyl]acetamide
CID 91910897
7-{[(1,3-Dimethyl-1H-pyrazol-5-YL)methyl](methyl)amino}-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 91910910
7-[2-(3,5-Dimethyl-1H-pyrazol-1-YL)acetyl]-2-methyl-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91922398
N-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylacetamide
CID 91922728
7-[(1,3-Dimethyl-1H-pyrazol-5-YL)methyl]-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 110197895
N-cyclopentyl-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide
CID 40075862
4-[1-[2-(3,5-Dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-2,5-dimethyl-1,2,4-triazol-3-one
CID 124049332

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one (CID 70771752) is 5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one is CCCCc1nn(CC(=O)N2CCC(n3nc(C)cc3C)C2)c(=O)n1CC.
What is the InChIKey of 5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is PASKCEKAFTZTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-5-7-8-17-21-24(19(27)23(17)6-2)13-18(26)22-10-9-16(12-22)25-15(4)11-14(3)20-25/h11,16H,5-10,12-13H2,1-4H3.
What are the key properties of 5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one?
5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 374.49 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 70771752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).