5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

C17H17Cl2N3O3 — CID 86345970

IUPAC5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)CCc1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C17H17Cl2N3O3/c18-12-6-11(7-13(19)8-12)2-3-16(23)21-4-1-5-22-14(10-21)9-15(20-22)17(24)25/h6-9H,1-5,10H2,(H,24,25)
InChIKeyOHDCQFVBWULEAA-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.25
Rot. Bonds4

About 5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 86345970) has the molecular formula C17H17Cl2N3O3 and a molecular weight of 382.25 g/mol. Its IUPAC name is 5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID86345970
Molecular FormulaC17H17Cl2N3O3
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)CCc1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C17H17Cl2N3O3/c18-12-6-11(7-13(19)8-12)2-3-16(23)21-4-1-5-22-14(10-21)9-15(20-22)17(24)25/h6-9H,1-5,10H2,(H,24,25)
InChIKeyOHDCQFVBWULEAA-UHFFFAOYSA-N
XLogP3.25
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 90460847
1-[2-(9-azabicyclo[3.3.1]nonane-9-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3,5-dichlorophenyl)propan-1-one
CID 90460896
methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50949120
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
5-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50954331
5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50954765
3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50954745
3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56886779
3-[5-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70771199
8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90461152
3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 91904122

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 86345970) is 5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is O=C(O)c1cc2n(n1)CCCN(C(=O)CCc1cc(Cl)cc(Cl)c1)C2.
What is the InChIKey of 5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is OHDCQFVBWULEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3/c18-12-6-11(7-13(19)8-12)2-3-16(23)21-4-1-5-22-14(10-21)9-15(20-22)17(24)25/h6-9H,1-5,10H2,(H,24,25).
What are the key properties of 5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 382.25 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 86345970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).