2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid

C22H20ClN5O4 — CID 59756234

IUPAC2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)N1CCN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccccc2C1
InChIInChI=1S/C22H20ClN5O4/c23-18-12-16(28-9-3-8-25-28)6-7-17(18)21(31)27-11-10-26(22(32)24-13-20(29)30)14-15-4-1-2-5-19(15)27/h1-9,12H,10-11,13-14H2,(H,24,32)(H,29,30)
InChIKeyLWSCHYVAGHMXPQ-UHFFFAOYSA-N
MW453.89 g/mol
LogP2.78
Rot. Bonds4

About 2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid

2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid (PubChem CID 59756234) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is 2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
PubChem CID59756234
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Name2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)N1CCN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccccc2C1
InChIInChI=1S/C22H20ClN5O4/c23-18-12-16(28-9-3-8-25-28)6-7-17(18)21(31)27-11-10-26(22(32)24-13-20(29)30)14-15-4-1-2-5-19(15)27/h1-9,12H,10-11,13-14H2,(H,24,32)(H,29,30)
InChIKeyLWSCHYVAGHMXPQ-UHFFFAOYSA-N
XLogP2.78
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid (CID 59756234) is 2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid is O=C(O)CNC(=O)N1CCN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccccc2C1.
What is the InChIKey of 2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The InChIKey is LWSCHYVAGHMXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c23-18-12-16(28-9-3-8-25-28)6-7-17(18)21(31)27-11-10-26(22(32)24-13-20(29)30)14-15-4-1-2-5-19(15)27/h1-9,12H,10-11,13-14H2,(H,24,32)(H,29,30).
What are the key properties of 2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid has a molecular weight of 453.89 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 59756234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).