(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone

C19H32N4O2 — CID 110109059

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCCC(O)(CN3CCCC3)CC2)n[nH]1
InChIInChI=1S/C19H32N4O2/c1-18(2,3)16-13-15(20-21-16)17(24)23-11-6-7-19(25,8-12-23)14-22-9-4-5-10-22/h13,25H,4-12,14H2,1-3H3,(H,20,21)
InChIKeyCYDLBHZBBNEYHK-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.16
Rot. Bonds3

About (5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone

(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone (PubChem CID 110109059) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
PubChem CID110109059
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCCC(O)(CN3CCCC3)CC2)n[nH]1
InChIInChI=1S/C19H32N4O2/c1-18(2,3)16-13-15(20-21-16)17(24)23-11-6-7-19(25,8-12-23)14-22-9-4-5-10-22/h13,25H,4-12,14H2,1-3H3,(H,20,21)
InChIKeyCYDLBHZBBNEYHK-UHFFFAOYSA-N
XLogP2.16
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 124966240
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
1-(5-tert-butyl-1H-pyrazole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251846
N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110123178
[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124958860
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017
4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 86994233
(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 166216883
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110098110
(5-tert-butyl-1H-pyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110853153
N-[[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]acetamide
CID 110118785
[2-(ethylamino)pyrimidin-5-yl]-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 72880906

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone (CID 110109059) is (5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone is CC(C)(C)c1cc(C(=O)N2CCCC(O)(CN3CCCC3)CC2)n[nH]1.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone?
The InChIKey is CYDLBHZBBNEYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-18(2,3)16-13-15(20-21-16)17(24)23-11-6-7-19(25,8-12-23)14-22-9-4-5-10-22/h13,25H,4-12,14H2,1-3H3,(H,20,21).
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone?
(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone has a molecular weight of 348.49 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 110109059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).