(7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C18H21ClN4O4 — CID 126444870

IUPAC(7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(CCCOc1cccc(Cl)c1)C(=O)c1cc2n(n1)C[C@@H](O)CNC2=O
InChIInChI=1S/C18H21ClN4O4/c1-22(6-3-7-27-14-5-2-4-12(19)8-14)18(26)15-9-16-17(25)20-10-13(24)11-23(16)21-15/h2,4-5,8-9,13,24H,3,6-7,10-11H2,1H3,(H,20,25)/t13-/m0/s1
InChIKeyZIMFTHUKYVGUDG-ZDUSSCGKSA-N
MW392.84 g/mol
LogP1.18
Rot. Bonds6

About (7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

(7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 126444870) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is (7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name(7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID126444870
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name(7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(CCCOc1cccc(Cl)c1)C(=O)c1cc2n(n1)C[C@@H](O)CNC2=O
InChIInChI=1S/C18H21ClN4O4/c1-22(6-3-7-27-14-5-2-4-12(19)8-14)18(26)15-9-16-17(25)20-10-13(24)11-23(16)21-15/h2,4-5,8-9,13,24H,3,6-7,10-11H2,1H3,(H,20,25)/t13-/m0/s1
InChIKeyZIMFTHUKYVGUDG-ZDUSSCGKSA-N
XLogP1.18
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124842287
(7R)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124842288
N-ethyl-7-hydroxy-4-oxo-N-(3-phenylpropyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 91838187
N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 135114669
N-[3-(3-chlorophenoxy)propyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119298309
2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 119739739
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
N-[3-(3-chlorophenoxy)propyl]-N-methyltetrazolo[1,5-a]pyridine-6-carboxamide
CID 71853795
(7S)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124756534
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide;hydrochloride
CID 119739734
N-[3-(3-chlorophenoxy)propyl]-2-(cyclopropylmethylamino)-N-methylacetamide
CID 119739733
5-amino-N-[3-(3-chlorophenoxy)propyl]-N,2-dimethylbenzamide
CID 120624386

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of (7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 126444870) is (7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for (7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for (7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(CCCOc1cccc(Cl)c1)C(=O)c1cc2n(n1)C[C@@H](O)CNC2=O.
What is the InChIKey of (7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is ZIMFTHUKYVGUDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-22(6-3-7-27-14-5-2-4-12(19)8-14)18(26)15-9-16-17(25)20-10-13(24)11-23(16)21-15/h2,4-5,8-9,13,24H,3,6-7,10-11H2,1H3,(H,20,25)/t13-/m0/s1.
What are the key properties of (7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
(7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 392.84 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 126444870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).