[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol

C20H36N4O — CID 70723276

IUPAC[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCC(C)(C)c1cc(CN2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)[nH]n1
InChIInChI=1S/C20H36N4O/c1-20(2,3)19-10-18(21-22-19)14-24-12-16(17(13-24)15-25)11-23-8-6-4-5-7-9-23/h10,16-17,25H,4-9,11-15H2,1-3H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyBKAMPHXPCGZWAA-IAGOWNOFSA-N
MW348.54 g/mol
LogP2.62
Rot. Bonds5

About [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70723276) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID70723276
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCC(C)(C)c1cc(CN2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)[nH]n1
InChIInChI=1S/C20H36N4O/c1-20(2,3)19-10-18(21-22-19)14-24-12-16(17(13-24)15-25)11-23-8-6-4-5-7-9-23/h10,16-17,25H,4-9,11-15H2,1-3H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyBKAMPHXPCGZWAA-IAGOWNOFSA-N
XLogP2.62
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
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CID 16190318
2-{1-cyclopentyl-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
CID 16190729
[1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91770286
(3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 56705116
(3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4,4-difluoro-1-piperidinyl)-3-pyrrolidinol
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CID 95714757
(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
CID 96376848
(2R)-3-methyl-2-[methyl-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]amino]butan-1-ol
CID 124751048
[1-({methyl[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)cyclobutyl]methanol
CID 129611466
(1-{[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}cyclobutyl)methanol
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(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-fluoropyrrolidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol (CID 70723276) is [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol is CC(C)(C)c1cc(CN2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)[nH]n1.
What is the InChIKey of [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is BKAMPHXPCGZWAA-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H36N4O/c1-20(2,3)19-10-18(21-22-19)14-24-12-16(17(13-24)15-25)11-23-8-6-4-5-7-9-23/h10,16-17,25H,4-9,11-15H2,1-3H3,(H,21,22)/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 348.54 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70723276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).