3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide

C19H31N3O3 — CID 75472586

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide
SMILESCc1n[nH]c(C)c1C(C)CC(=O)NCC1COC2(CCCCCC2)O1
InChIInChI=1S/C19H31N3O3/c1-13(18-14(2)21-22-15(18)3)10-17(23)20-11-16-12-24-19(25-16)8-6-4-5-7-9-19/h13,16H,4-12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyVDPHFYQVJAYFDD-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.10
Rot. Bonds5

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide (PubChem CID 75472586) 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-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide
PubChem CID75472586
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide
SMILESCc1n[nH]c(C)c1C(C)CC(=O)NCC1COC2(CCCCCC2)O1
InChIInChI=1S/C19H31N3O3/c1-13(18-14(2)21-22-15(18)3)10-17(23)20-11-16-12-24-19(25-16)8-6-4-5-7-9-19/h13,16H,4-12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyVDPHFYQVJAYFDD-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide (CID 75472586) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide is Cc1n[nH]c(C)c1C(C)CC(=O)NCC1COC2(CCCCCC2)O1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide?
The InChIKey is VDPHFYQVJAYFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-13(18-14(2)21-22-15(18)3)10-17(23)20-11-16-12-24-19(25-16)8-6-4-5-7-9-19/h13,16H,4-12H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide has a molecular weight of 349.48 g/mol, XLogP of 3.10, 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-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)butanamide is sourced from PubChem (CID 75472586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).