1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one

C21H19ClN4O3 — CID 58984773

IUPAC1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESO=C1CN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccccc2CN1CCO
InChIInChI=1S/C21H19ClN4O3/c22-18-12-16(26-9-3-8-23-26)6-7-17(18)21(29)25-14-20(28)24(10-11-27)13-15-4-1-2-5-19(15)25/h1-9,12,27H,10-11,13-14H2
InChIKeyITFWTSLQRITUJE-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.51
Rot. Bonds4

About 1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one

1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one (PubChem CID 58984773) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
PubChem CID58984773
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESO=C1CN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccccc2CN1CCO
InChIInChI=1S/C21H19ClN4O3/c22-18-12-16(26-9-3-8-23-26)6-7-17(18)21(29)25-14-20(28)24(10-11-27)13-15-4-1-2-5-19(15)25/h1-9,12,27H,10-11,13-14H2
InChIKeyITFWTSLQRITUJE-UHFFFAOYSA-N
XLogP2.51
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984647
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-[2-(dimethylamino)ethyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984609
2-[[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
CID 59756234
(3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 69300027
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 11590523
N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide
CID 69452484
methyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 86615423
(3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756428
ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 11518167
2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide
CID 58984748
(3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756465
(3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756336

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
The IUPAC name of 1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one (CID 58984773) is 1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one is O=C1CN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccccc2CN1CCO.
What is the InChIKey of 1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
The InChIKey is ITFWTSLQRITUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c22-18-12-16(26-9-3-8-23-26)6-7-17(18)21(29)25-14-20(28)24(10-11-27)13-15-4-1-2-5-19(15)25/h1-9,12,27H,10-11,13-14H2.
What are the key properties of 1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one has a molecular weight of 410.86 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 58984773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).