5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide

C21H27N3O2 — CID 166281887

IUPAC5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCC2CCC3(CCC3)C2O)c1Cc1ccccc1
InChIInChI=1S/C21H27N3O2/c1-24-18(12-15-6-3-2-4-7-15)17(14-23-24)20(26)22-13-16-8-11-21(19(16)25)9-5-10-21/h2-4,6-7,14,16,19,25H,5,8-13H2,1H3,(H,22,26)
InChIKeyNIXIRVQSSFZQND-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.68
Rot. Bonds5

About 5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide

5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 166281887) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide
PubChem CID166281887
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCC2CCC3(CCC3)C2O)c1Cc1ccccc1
InChIInChI=1S/C21H27N3O2/c1-24-18(12-15-6-3-2-4-7-15)17(14-23-24)20(26)22-13-16-8-11-21(19(16)25)9-5-10-21/h2-4,6-7,14,16,19,25H,5,8-13H2,1H3,(H,22,26)
InChIKeyNIXIRVQSSFZQND-UHFFFAOYSA-N
XLogP2.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-N-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 100674495
5-benzyl-1-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]pyrazole-4-carboxamide
CID 166233967
tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate
CID 166341059
5-benzyl-N-[(2S)-1-[4-(1-hydroxycyclohexyl)triazol-1-yl]propan-2-yl]-1-methylpyrazole-4-carboxamide
CID 166327512
5-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
CID 166233654
5-benzyl-1-methyl-N-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methyl]pyrazole-4-carboxamide
CID 166341062
5-benzyl-1-methyl-N-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 167833868
N-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide
CID 166327534
5-benzyl-1-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrazole-4-carboxamide
CID 166218790
5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide
CID 166349647
5-benzyl-1-methyl-N-[1-(6-oxopiperidin-3-yl)pyrazol-4-yl]pyrazole-4-carboxamide
CID 167899031
5-benzyl-N-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 166237556

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide (CID 166281887) is 5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)NCC2CCC3(CCC3)C2O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is NIXIRVQSSFZQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-24-18(12-15-6-3-2-4-7-15)17(14-23-24)20(26)22-13-16-8-11-21(19(16)25)9-5-10-21/h2-4,6-7,14,16,19,25H,5,8-13H2,1H3,(H,22,26).
What are the key properties of 5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide?
5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166281887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).