6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid

C25H28ClN3O4 — CID 67319924

IUPAC6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid
SMILESCc1cc(Cc2ccccc2)nn1-c1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C21H22ClN3.C4H6O4/c1-15-13-18(14-16-5-3-2-4-6-16)24-25(15)21-19-10-12-23-11-9-17(19)7-8-20(21)22;5-3(6)1-2-4(7)8/h2-8,13,23H,9-12,14H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyBUISJGSRVSVSIN-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.05
Rot. Bonds6

About 6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid

6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid (PubChem CID 67319924) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid.

Molecular Properties

Compound Name6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid
PubChem CID67319924
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid
SMILESCc1cc(Cc2ccccc2)nn1-c1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C21H22ClN3.C4H6O4/c1-15-13-18(14-16-5-3-2-4-6-16)24-25(15)21-19-10-12-23-11-9-17(19)7-8-20(21)22;5-3(6)1-2-4(7)8/h2-8,13,23H,9-12,14H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyBUISJGSRVSVSIN-UHFFFAOYSA-N
XLogP4.05
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid?
The IUPAC name of 6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid (CID 67319924) is 6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid.
What is the SMILES notation for 6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid?
The canonical SMILES for 6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid is Cc1cc(Cc2ccccc2)nn1-c1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O.
What is the InChIKey of 6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid?
The InChIKey is BUISJGSRVSVSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3.C4H6O4/c1-15-13-18(14-16-5-3-2-4-6-16)24-25(15)21-19-10-12-23-11-9-17(19)7-8-20(21)22;5-3(6)1-2-4(7)8/h2-8,13,23H,9-12,14H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of 6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid?
6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid has a molecular weight of 469.97 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-5-methylpyrazol-1-yl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid is sourced from PubChem (CID 67319924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).