4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine

C11H11F2N5O2 — CID 150399210

IUPAC4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine
SMILESO=[N+]([O-])c1cnn(C2CC2)c1N1C=CN=CC(F)(F)C1
InChIInChI=1S/C11H11F2N5O2/c12-11(13)6-14-3-4-16(7-11)10-9(18(19)20)5-15-17(10)8-1-2-8/h3-6,8H,1-2,7H2
InChIKeyHDJZGDZWIKVXOW-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.12
Rot. Bonds3

About 4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine

4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine (PubChem CID 150399210) has the molecular formula C11H11F2N5O2 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine.

Molecular Properties

Compound Name4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine
PubChem CID150399210
Molecular FormulaC11H11F2N5O2
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Name4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine
SMILESO=[N+]([O-])c1cnn(C2CC2)c1N1C=CN=CC(F)(F)C1
InChIInChI=1S/C11H11F2N5O2/c12-11(13)6-14-3-4-16(7-11)10-9(18(19)20)5-15-17(10)8-1-2-8/h3-6,8H,1-2,7H2
InChIKeyHDJZGDZWIKVXOW-UHFFFAOYSA-N
XLogP2.12
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine?
The IUPAC name of 4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine (CID 150399210) is 4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine.
What is the SMILES notation for 4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine?
The canonical SMILES for 4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine is O=[N+]([O-])c1cnn(C2CC2)c1N1C=CN=CC(F)(F)C1.
What is the InChIKey of 4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine?
The InChIKey is HDJZGDZWIKVXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5O2/c12-11(13)6-14-3-4-16(7-11)10-9(18(19)20)5-15-17(10)8-1-2-8/h3-6,8H,1-2,7H2.
What are the key properties of 4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine?
4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine has a molecular weight of 283.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine is sourced from PubChem (CID 150399210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).