(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

C19H22N6O — CID 154570954

IUPAC(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
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C19H22N6O/c20-16(10-14-11-21-12-22-14)19(26)25-8-6-15-17(7-9-25)23-24-18(15)13-4-2-1-3-5-13/h1-5,11-12,16H,6-10,20H2,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyZHMNJZCZSGRGIN-INIZCTEOSA-N
MW350.43 g/mol
LogP1.30
Rot. Bonds4

About (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

(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 (PubChem CID 154570954) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154570954
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name(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
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C19H22N6O/c20-16(10-14-11-21-12-22-14)19(26)25-8-6-15-17(7-9-25)23-24-18(15)13-4-2-1-3-5-13/h1-5,11-12,16H,6-10,20H2,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyZHMNJZCZSGRGIN-INIZCTEOSA-N
XLogP1.30
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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6-(1H-imidazol-5-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
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CID 163307972
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CID 169421529
(2S)-2-amino-1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-5-yl)propan-1-one
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N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](Cc1cnc[nH]1)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1.
What is the InChIKey of (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?
The InChIKey is ZHMNJZCZSGRGIN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N6O/c20-16(10-14-11-21-12-22-14)19(26)25-8-6-15-17(7-9-25)23-24-18(15)13-4-2-1-3-5-13/h1-5,11-12,16H,6-10,20H2,(H,21,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.43 g/mol, XLogP of 1.30, 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-(1H-imidazol-5-yl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one is sourced from PubChem (CID 154570954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).