4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid

C20H24N4O3 — CID 73353458

IUPAC4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid
SMILESCCC(CC)c1nn(CC)c2c1N=C(c1ccc(C(=O)O)cc1)CNC2=O
InChIInChI=1S/C20H24N4O3/c1-4-12(5-2)16-17-18(24(6-3)23-16)19(25)21-11-15(22-17)13-7-9-14(10-8-13)20(26)27/h7-10,12H,4-6,11H2,1-3H3,(H,21,25)(H,26,27)
InChIKeyNMWZIECWRMDJED-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.37
Rot. Bonds6

About 4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid

4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid (PubChem CID 73353458) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid
PubChem CID73353458
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid
SMILESCCC(CC)c1nn(CC)c2c1N=C(c1ccc(C(=O)O)cc1)CNC2=O
InChIInChI=1S/C20H24N4O3/c1-4-12(5-2)16-17-18(24(6-3)23-16)19(25)21-11-15(22-17)13-7-9-14(10-8-13)20(26)27/h7-10,12H,4-6,11H2,1-3H3,(H,21,25)(H,26,27)
InChIKeyNMWZIECWRMDJED-UHFFFAOYSA-N
XLogP3.37
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid?
The IUPAC name of 4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid (CID 73353458) is 4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid.
What is the SMILES notation for 4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid?
The canonical SMILES for 4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid is CCC(CC)c1nn(CC)c2c1N=C(c1ccc(C(=O)O)cc1)CNC2=O.
What is the InChIKey of 4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid?
The InChIKey is NMWZIECWRMDJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-4-12(5-2)16-17-18(24(6-3)23-16)19(25)21-11-15(22-17)13-7-9-14(10-8-13)20(26)27/h7-10,12H,4-6,11H2,1-3H3,(H,21,25)(H,26,27).
What are the key properties of 4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid?
4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid has a molecular weight of 368.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid is sourced from PubChem (CID 73353458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).