(4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol

C21H31N3O2 — CID 95713969

IUPAC(4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
SMILESCCCCc1ccc(-n2cc(CN3CCC[C@](O)(CO)CC3)cn2)cc1
InChIInChI=1S/C21H31N3O2/c1-2-3-5-18-6-8-20(9-7-18)24-16-19(14-22-24)15-23-12-4-10-21(26,17-25)11-13-23/h6-9,14,16,25-26H,2-5,10-13,15,17H2,1H3/t21-/m1/s1
InChIKeyRYJDVJHCRXLFFM-OAQYLSRUSA-N
MW357.50 g/mol
LogP2.92
Rot. Bonds7

About (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol

(4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol (PubChem CID 95713969) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol.

Molecular Properties

Compound Name(4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
PubChem CID95713969
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
SMILESCCCCc1ccc(-n2cc(CN3CCC[C@](O)(CO)CC3)cn2)cc1
InChIInChI=1S/C21H31N3O2/c1-2-3-5-18-6-8-20(9-7-18)24-16-19(14-22-24)15-23-12-4-10-21(26,17-25)11-13-23/h6-9,14,16,25-26H,2-5,10-13,15,17H2,1H3/t21-/m1/s1
InChIKeyRYJDVJHCRXLFFM-OAQYLSRUSA-N
XLogP2.92
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol with MolForge

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Related Compounds

2-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-4-yl]ethanol
CID 50949483
1-(4-butylphenyl)pyrazole-4-carboxylic acid
CID 82365506
(4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
CID 99937329
N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172667707
4-(azetidin-1-ylmethyl)-1-(4-propan-2-ylphenyl)pyrazole
CID 77090296
4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56908922
1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
CID 56886709
4,4-difluoro-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]piperidine
CID 77082922
3-(hydroxymethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol
CID 166350645
(2R)-N-(3-phenylpropyl)-6-[(1-phenylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42245962
4-[2-(1-methylpyrazol-4-yl)ethyl]-1-propylazepan-4-ol
CID 103006333
(4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164698709

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol?
The IUPAC name of (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol (CID 95713969) is (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol.
What is the SMILES notation for (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol?
The canonical SMILES for (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol is CCCCc1ccc(-n2cc(CN3CCC[C@](O)(CO)CC3)cn2)cc1.
What is the InChIKey of (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol?
The InChIKey is RYJDVJHCRXLFFM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-3-5-18-6-8-20(9-7-18)24-16-19(14-22-24)15-23-12-4-10-21(26,17-25)11-13-23/h6-9,14,16,25-26H,2-5,10-13,15,17H2,1H3/t21-/m1/s1.
What are the key properties of (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol?
(4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol has a molecular weight of 357.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol is sourced from PubChem (CID 95713969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).