[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone

C19H24N4O2 — CID 154821382

IUPAC[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESN[C@H]1C[C@H](C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)C[C@@H]1O
InChIInChI=1S/C19H24N4O2/c20-15-10-13(11-17(15)24)19(25)23-8-6-14-16(7-9-23)21-22-18(14)12-4-2-1-3-5-12/h1-5,13,15,17,24H,6-11,20H2,(H,21,22)/t13-,15-,17-/m0/s1
InChIKeyBXAGZYDLTSEMRF-QRTARXTBSA-N
MW340.43 g/mol
LogP1.10
Rot. Bonds2

About [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone

[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 154821382) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
PubChem CID154821382
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESN[C@H]1C[C@H](C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)C[C@@H]1O
InChIInChI=1S/C19H24N4O2/c20-15-10-13(11-17(15)24)19(25)23-8-6-14-16(7-9-23)21-22-18(14)12-4-2-1-3-5-12/h1-5,13,15,17,24H,6-11,20H2,(H,21,22)/t13-,15-,17-/m0/s1
InChIKeyBXAGZYDLTSEMRF-QRTARXTBSA-N
XLogP1.10
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154571618
2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide
CID 146046666
(2R)-2-cyclohexyl-2-hydroxy-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154569708
oxolan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 45233016
(3-hydroxycyclobutyl)-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867022
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154564074
(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide
CID 146046591
trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine
CID 154569415
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570954
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154571254
(3,5-difluoro-2-pyridinyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044540

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The IUPAC name of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (CID 154821382) is [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.
What is the SMILES notation for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The canonical SMILES for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is N[C@H]1C[C@H](C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)C[C@@H]1O.
What is the InChIKey of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is BXAGZYDLTSEMRF-QRTARXTBSA-N. The full InChI is InChI=1S/C19H24N4O2/c20-15-10-13(11-17(15)24)19(25)23-8-6-14-16(7-9-23)21-22-18(14)12-4-2-1-3-5-12/h1-5,13,15,17,24H,6-11,20H2,(H,21,22)/t13-,15-,17-/m0/s1.
What are the key properties of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 340.43 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 154821382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).