(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide

C20H25N5O3 — CID 146046591

IUPAC(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C20H25N5O3/c1-13(26)22-17(7-8-18(21)27)20(28)25-11-9-15-16(10-12-25)23-24-19(15)14-5-3-2-4-6-14/h2-6,17H,7-12H2,1H3,(H2,21,27)(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyJOGRFGGDUXXSMH-KRWDZBQOSA-N
MW383.45 g/mol
LogP0.77
Rot. Bonds6

About (4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide

(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide (PubChem CID 146046591) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide.

Molecular Properties

Compound Name(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide
PubChem CID146046591
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C20H25N5O3/c1-13(26)22-17(7-8-18(21)27)20(28)25-11-9-15-16(10-12-25)23-24-19(15)14-5-3-2-4-6-14/h2-6,17H,7-12H2,1H3,(H2,21,27)(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyJOGRFGGDUXXSMH-KRWDZBQOSA-N
XLogP0.77
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(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
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
(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
[(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
(2S)-2-amino-3,3-dimethyl-1-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 56747347
2-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetamide
CID 56745125
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 154569622
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146039006
(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044778
3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
CID 154564346

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide?
The IUPAC name of (4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide (CID 146046591) is (4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide.
What is the SMILES notation for (4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide?
The canonical SMILES for (4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide is CC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1.
What is the InChIKey of (4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide?
The InChIKey is JOGRFGGDUXXSMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13(26)22-17(7-8-18(21)27)20(28)25-11-9-15-16(10-12-25)23-24-19(15)14-5-3-2-4-6-14/h2-6,17H,7-12H2,1H3,(H2,21,27)(H,22,26)(H,23,24)/t17-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide?
(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide has a molecular weight of 383.45 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide is sourced from PubChem (CID 146046591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).