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

C20H18N4O3 — CID 53237993

IUPAC7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3cn[nH]c3)cc1)C(=O)N2
InChIInChI=1S/C20H18N4O3/c1-27-15-6-7-17-16(9-15)19(25)24-18(20(26)23-17)8-12-2-4-13(5-3-12)14-10-21-22-11-14/h2-7,9-11,18H,8H2,1H3,(H,21,22)(H,23,26)(H,24,25)
InChIKeyWQLGASNQOZTPMM-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.38
Rot. Bonds4

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

7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 53237993) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID53237993
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3cn[nH]c3)cc1)C(=O)N2
InChIInChI=1S/C20H18N4O3/c1-27-15-6-7-17-16(9-15)19(25)24-18(20(26)23-17)8-12-2-4-13(5-3-12)14-10-21-22-11-14/h2-7,9-11,18H,8H2,1H3,(H,21,22)(H,23,26)(H,24,25)
InChIKeyWQLGASNQOZTPMM-UHFFFAOYSA-N
XLogP2.38
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 53237993) is 7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is COc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3cn[nH]c3)cc1)C(=O)N2.
What is the InChIKey of 7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is WQLGASNQOZTPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-27-15-6-7-17-16(9-15)19(25)24-18(20(26)23-17)8-12-2-4-13(5-3-12)14-10-21-22-11-14/h2-7,9-11,18H,8H2,1H3,(H,21,22)(H,23,26)(H,24,25).
What are the key properties of 7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 362.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 53237993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).