1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C13H15N5O2 — CID 103080240

IUPAC1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCn1cc([N+](=O)[O-])c(N2CCNCc3ccccc32)n1
InChIInChI=1S/C13H15N5O2/c1-16-9-12(18(19)20)13(15-16)17-7-6-14-8-10-4-2-3-5-11(10)17/h2-5,9,14H,6-8H2,1H3
InChIKeyUREORLPZLDKOPS-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.57
Rot. Bonds2

About 1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 103080240) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID103080240
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCn1cc([N+](=O)[O-])c(N2CCNCc3ccccc32)n1
InChIInChI=1S/C13H15N5O2/c1-16-9-12(18(19)20)13(15-16)17-7-6-14-8-10-4-2-3-5-11(10)17/h2-5,9,14H,6-8H2,1H3
InChIKeyUREORLPZLDKOPS-UHFFFAOYSA-N
XLogP1.57
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole
CID 65168905
2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 103080370
1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79718724
2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
CID 136977901
1-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101354
1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119921132
1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 104606317
1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103815442
1-(6-propan-2-ylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101275
1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103582761
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
CID 63101108
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide
CID 63100541

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 103080240) is 1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cn1cc([N+](=O)[O-])c(N2CCNCc3ccccc32)n1.
What is the InChIKey of 1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is UREORLPZLDKOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-16-9-12(18(19)20)13(15-16)17-7-6-14-8-10-4-2-3-5-11(10)17/h2-5,9,14H,6-8H2,1H3.
What are the key properties of 1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 273.30 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 103080240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).