(3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol

C22H32N4O2 — CID 45241751

IUPAC(3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol
SMILESCOc1ccc(-c2[nH]ncc2CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)cc1
InChIInChI=1S/C22H32N4O2/c1-28-19-8-6-17(7-9-19)22-18(14-23-24-22)15-25-13-10-20(21(27)16-25)26-11-4-2-3-5-12-26/h6-9,14,20-21,27H,2-5,10-13,15-16H2,1H3,(H,23,24)/t20-,21-/m1/s1
InChIKeyHHPSGUGAZSWMLI-NHCUHLMSSA-N
MW384.52 g/mol
LogP2.90
Rot. Bonds5

About (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol

(3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol (PubChem CID 45241751) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol
PubChem CID45241751
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name(3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol
SMILESCOc1ccc(-c2[nH]ncc2CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)cc1
InChIInChI=1S/C22H32N4O2/c1-28-19-8-6-17(7-9-19)22-18(14-23-24-22)15-25-13-10-20(21(27)16-25)26-11-4-2-3-5-12-26/h6-9,14,20-21,27H,2-5,10-13,15-16H2,1H3,(H,23,24)/t20-,21-/m1/s1
InChIKeyHHPSGUGAZSWMLI-NHCUHLMSSA-N
XLogP2.90
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol with MolForge

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Related Compounds

(3R,4R)-4-(azepan-1-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 26317541
2-[(2S)-1-cyclopentyl-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
CID 28810241
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 77083372
1,3-benzodioxol-5-yl-[1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanone
CID 45187766
N-cyclopropyl-3-[(3R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide
CID 42514353
2-[(2S)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51635379
(8aR,11aS)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201594
(3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163317280
7-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-7-azaspiro[3.5]nonane
CID 135106659
1-[(3S)-1-ethylpyrrolidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 94194229
1-(5-fluoro-2-pyridinyl)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpiperazine
CID 146044844
4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-phenylphenyl)-1H-pyrazole
CID 45209601

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol (CID 45241751) is (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol is COc1ccc(-c2[nH]ncc2CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)cc1.
What is the InChIKey of (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol?
The InChIKey is HHPSGUGAZSWMLI-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-28-19-8-6-17(7-9-19)22-18(14-23-24-22)15-25-13-10-20(21(27)16-25)26-11-4-2-3-5-12-26/h6-9,14,20-21,27H,2-5,10-13,15-16H2,1H3,(H,23,24)/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol?
(3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol has a molecular weight of 384.52 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 45241751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).