3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide

C19H31N3O3 — CID 75472585

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide
SMILESCc1n[nH]c(C)c1C(C)CC(=O)NCC1COC2(CCC(C)CC2)O1
InChIInChI=1S/C19H31N3O3/c1-12-5-7-19(8-6-12)24-11-16(25-19)10-20-17(23)9-13(2)18-14(3)21-22-15(18)4/h12-13,16H,5-11H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyXAERMGUSEFKVQY-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.96
Rot. Bonds5

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide (PubChem CID 75472585) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide
PubChem CID75472585
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide
SMILESCc1n[nH]c(C)c1C(C)CC(=O)NCC1COC2(CCC(C)CC2)O1
InChIInChI=1S/C19H31N3O3/c1-12-5-7-19(8-6-12)24-11-16(25-19)10-20-17(23)9-13(2)18-14(3)21-22-15(18)4/h12-13,16H,5-11H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyXAERMGUSEFKVQY-UHFFFAOYSA-N
XLogP2.96
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide (CID 75472585) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide is Cc1n[nH]c(C)c1C(C)CC(=O)NCC1COC2(CCC(C)CC2)O1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide?
The InChIKey is XAERMGUSEFKVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-12-5-7-19(8-6-12)24-11-16(25-19)10-20-17(23)9-13(2)18-14(3)21-22-15(18)4/h12-13,16H,5-11H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide has a molecular weight of 349.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]butanamide is sourced from PubChem (CID 75472585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).