N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide

C17H27N3O3 — CID 75446903

IUPACN-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC1COC2(CCCCCC2)O1
InChIInChI=1S/C17H27N3O3/c1-12-15(13(2)20(3)19-12)16(21)18-10-14-11-22-17(23-14)8-6-4-5-7-9-17/h14H,4-11H2,1-3H3,(H,18,21)
InChIKeyKHZSHAAAXHZNQB-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.23
Rot. Bonds3

About N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 75446903) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID75446903
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC NameN-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC1COC2(CCCCCC2)O1
InChIInChI=1S/C17H27N3O3/c1-12-15(13(2)20(3)19-12)16(21)18-10-14-11-22-17(23-14)8-6-4-5-7-9-17/h14H,4-11H2,1-3H3,(H,18,21)
InChIKeyKHZSHAAAXHZNQB-UHFFFAOYSA-N
XLogP2.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,6-dimethoxybenzamide
CID 41412095
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2,6-dimethoxybenzamide
CID 41412128
1,5-dimethyl-N-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]pyrazole-4-carboxamide
CID 97338354
N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 75446726
1,3,5-trimethyl-N-(oxolan-3-ylmethyl)pyrazole-4-carboxamide
CID 53499972
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N-methyloxamide
CID 18583865
1,3,5-trimethyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 55084391
N-[(3-aminocyclohexyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 106123491
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 97256536
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]furan-2-carboxamide
CID 41412119
N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-propyloxamide
CID 7645652

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 75446903) is N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCC1COC2(CCCCCC2)O1.
What is the InChIKey of N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is KHZSHAAAXHZNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12-15(13(2)20(3)19-12)16(21)18-10-14-11-22-17(23-14)8-6-4-5-7-9-17/h14H,4-11H2,1-3H3,(H,18,21).
What are the key properties of N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 75446903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).