(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

C22H24N4O2 — CID 154571254

IUPAC(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
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C22H24N4O2/c23-19(14-15-6-8-17(27)9-7-15)22(28)26-12-10-18-20(11-13-26)24-25-21(18)16-4-2-1-3-5-16/h1-9,19,27H,10-14,23H2,(H,24,25)/t19-/m0/s1
InChIKeyGHHZEZZGBWVFAC-IBGZPJMESA-N
MW376.46 g/mol
LogP2.28
Rot. Bonds4

About (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

(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 (PubChem CID 154571254) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154571254
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(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
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C22H24N4O2/c23-19(14-15-6-8-17(27)9-7-15)22(28)26-12-10-18-20(11-13-26)24-25-21(18)16-4-2-1-3-5-16/h1-9,19,27H,10-14,23H2,(H,24,25)/t19-/m0/s1
InChIKeyGHHZEZZGBWVFAC-IBGZPJMESA-N
XLogP2.28
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1.
What is the InChIKey of (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?
The InChIKey is GHHZEZZGBWVFAC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O2/c23-19(14-15-6-8-17(27)9-7-15)22(28)26-12-10-18-20(11-13-26)24-25-21(18)16-4-2-1-3-5-16/h1-9,19,27H,10-14,23H2,(H,24,25)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154571254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).