[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone

C19H26N4O2 — CID 95722832

IUPAC[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)c2ccc(-c3ccn[nH]3)cc2)CC1
InChIInChI=1S/C19H26N4O2/c1-22(2)14-19(25)9-3-12-23(13-10-19)18(24)16-6-4-15(5-7-16)17-8-11-20-21-17/h4-8,11,25H,3,9-10,12-14H2,1-2H3,(H,20,21)/t19-/m0/s1
InChIKeyPGPNLVCROZWNBN-IBGZPJMESA-N
MW342.44 g/mol
LogP2.00
Rot. Bonds4

About [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone

[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 95722832) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
PubChem CID95722832
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)c2ccc(-c3ccn[nH]3)cc2)CC1
InChIInChI=1S/C19H26N4O2/c1-22(2)14-19(25)9-3-12-23(13-10-19)18(24)16-6-4-15(5-7-16)17-8-11-20-21-17/h4-8,11,25H,3,9-10,12-14H2,1-2H3,(H,20,21)/t19-/m0/s1
InChIKeyPGPNLVCROZWNBN-IBGZPJMESA-N
XLogP2.00
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone with MolForge

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Related Compounds

1-piperidin-1-yl-2-[4-[4-(1H-pyrazol-5-yl)benzoyl]piperazin-1-yl]ethanone
CID 72935900
3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56889982
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 56901650
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
CID 110123275
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 95715132
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-(3-pyrimidin-2-ylphenyl)methanone
CID 125155658
3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile
CID 126450683
[4-(1H-pyrazol-5-yl)phenyl]-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone
CID 72905498
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone
CID 56891115
[(2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 95730053
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135089217
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95874293

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The IUPAC name of [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone (CID 95722832) is [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The canonical SMILES for [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is CN(C)C[C@]1(O)CCCN(C(=O)c2ccc(-c3ccn[nH]3)cc2)CC1.
What is the InChIKey of [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is PGPNLVCROZWNBN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N4O2/c1-22(2)14-19(25)9-3-12-23(13-10-19)18(24)16-6-4-15(5-7-16)17-8-11-20-21-17/h4-8,11,25H,3,9-10,12-14H2,1-2H3,(H,20,21)/t19-/m0/s1.
What are the key properties of [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone?
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone has a molecular weight of 342.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 95722832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).