5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

C16H15ClFN3O4 — CID 86346111

IUPAC5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C16H15ClFN3O4/c17-11-4-10(5-12(18)6-11)9-25-16(24)20-2-1-3-21-13(8-20)7-14(19-21)15(22)23/h4-7H,1-3,8-9H2,(H,22,23)
InChIKeyISYTWZNACAFAGZ-UHFFFAOYSA-N
MW367.76 g/mol
LogP2.92
Rot. Bonds3

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

5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 86346111) has the molecular formula C16H15ClFN3O4 and a molecular weight of 367.76 g/mol. Its IUPAC name is 5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID86346111
Molecular FormulaC16H15ClFN3O4
Molecular Weight367.76 g/mol
Exact Mass367.07
IUPAC Name5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C16H15ClFN3O4/c17-11-4-10(5-12(18)6-11)9-25-16(24)20-2-1-3-21-13(8-20)7-14(19-21)15(22)23/h4-7H,1-3,8-9H2,(H,22,23)
InChIKeyISYTWZNACAFAGZ-UHFFFAOYSA-N
XLogP2.92
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 86346111) is 5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is O=C(O)c1cc2n(n1)CCCN(C(=O)OCc1cc(F)cc(Cl)c1)C2.
What is the InChIKey of 5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is ISYTWZNACAFAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O4/c17-11-4-10(5-12(18)6-11)9-25-16(24)20-2-1-3-21-13(8-20)7-14(19-21)15(22)23/h4-7H,1-3,8-9H2,(H,22,23).
What are the key properties of 5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 367.76 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 86346111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).