(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C20H17ClN4O2 — CID 52920509

IUPAC(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)[C@@H](Cc2ccc(-c3cn[nH]c3)cc2)NC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C20H17ClN4O2/c1-25-18-7-6-15(21)9-16(18)19(26)24-17(20(25)27)8-12-2-4-13(5-3-12)14-10-22-23-11-14/h2-7,9-11,17H,8H2,1H3,(H,22,23)(H,24,26)/t17-/m1/s1
InChIKeyMPYUKVIQGNHMJS-QGZVFWFLSA-N
MW380.84 g/mol
LogP3.05
Rot. Bonds3

About (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 52920509) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID52920509
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)[C@@H](Cc2ccc(-c3cn[nH]c3)cc2)NC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C20H17ClN4O2/c1-25-18-7-6-15(21)9-16(18)19(26)24-17(20(25)27)8-12-2-4-13(5-3-12)14-10-22-23-11-14/h2-7,9-11,17H,8H2,1H3,(H,22,23)(H,24,26)/t17-/m1/s1
InChIKeyMPYUKVIQGNHMJS-QGZVFWFLSA-N
XLogP3.05
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-2-(dimethylamino)acetamide
CID 136218662
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995078
ZK 304709
CID 59733314
N-(4-chlorophenyl)-5,5-difluoro-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3-carboxamide
CID 121317975
N-(4-chlorophenyl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3-carboxamide
CID 121318061
(3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 163201243
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-(methylamino)-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 44191419
US10988459, Example 47
CID 124189168
US10988459, Example 46
CID 124189169
US11479533, Example 16
CID 137425509
US11479533, Example 17
CID 137425510
US11479533, Example 69
CID 137425519

Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 52920509) is (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)[C@@H](Cc2ccc(-c3cn[nH]c3)cc2)NC(=O)c2cc(Cl)ccc21.
What is the InChIKey of (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is MPYUKVIQGNHMJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-25-18-7-6-15(21)9-16(18)19(26)24-17(20(25)27)8-12-2-4-13(5-3-12)14-10-22-23-11-14/h2-7,9-11,17H,8H2,1H3,(H,22,23)(H,24,26)/t17-/m1/s1.
What are the key properties of (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 380.84 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 52920509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).