4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide

C21H27N3O3 — CID 97256536

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3COC4(CCCC4)O3)cc2)n1
InChIInChI=1S/C21H27N3O3/c1-15-11-16(2)24(23-15)13-17-5-7-18(8-6-17)20(25)22-12-19-14-26-21(27-19)9-3-4-10-21/h5-8,11,19H,3-4,9-10,12-14H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeyXDSOUCZUAGKPKY-LJQANCHMSA-N
MW369.47 g/mol
LogP2.96
Rot. Bonds5

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide (PubChem CID 97256536) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
PubChem CID97256536
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3COC4(CCCC4)O3)cc2)n1
InChIInChI=1S/C21H27N3O3/c1-15-11-16(2)24(23-15)13-17-5-7-18(8-6-17)20(25)22-12-19-14-26-21(27-19)9-3-4-10-21/h5-8,11,19H,3-4,9-10,12-14H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeyXDSOUCZUAGKPKY-LJQANCHMSA-N
XLogP2.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 95137940
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 50976410
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethoxybenzamide
CID 18583934
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 131892543
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-ethoxybenzamide
CID 18583806
3-chloro-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412155
4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412206
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 19465995
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971
N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide
CID 7423517
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 41412174

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide (CID 97256536) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3COC4(CCCC4)O3)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide?
The InChIKey is XDSOUCZUAGKPKY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-11-16(2)24(23-15)13-17-5-7-18(8-6-17)20(25)22-12-19-14-26-21(27-19)9-3-4-10-21/h5-8,11,19H,3-4,9-10,12-14H2,1-2H3,(H,22,25)/t19-/m1/s1.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide has a molecular weight of 369.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide is sourced from PubChem (CID 97256536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).