3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile

C21H19FN6O2 — CID 66589160

IUPAC3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile
SMILESCC(Nc1cc(C#N)c([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN6O2/c1-12(13-4-6-16(22)7-5-13)24-17-8-15(11-23)21(28(29)30)19(9-17)25-20-10-18(26-27-20)14-2-3-14/h4-10,12,14,24H,2-3H2,1H3,(H2,25,26,27)
InChIKeyVTFRRVSWNHJHRC-UHFFFAOYSA-N
MW406.42 g/mol
LogP5.12
Rot. Bonds7

About 3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile

3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile (PubChem CID 66589160) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile
PubChem CID66589160
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile
SMILESCC(Nc1cc(C#N)c([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN6O2/c1-12(13-4-6-16(22)7-5-13)24-17-8-15(11-23)21(28(29)30)19(9-17)25-20-10-18(26-27-20)14-2-3-14/h4-10,12,14,24H,2-3H2,1H3,(H2,25,26,27)
InChIKeyVTFRRVSWNHJHRC-UHFFFAOYSA-N
XLogP5.12
TPSA119.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 55.12
H-Bond Donors ≤ 53
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 3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile?
The IUPAC name of 3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile (CID 66589160) is 3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile is CC(Nc1cc(C#N)c([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile?
The InChIKey is VTFRRVSWNHJHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-12(13-4-6-16(22)7-5-13)24-17-8-15(11-23)21(28(29)30)19(9-17)25-20-10-18(26-27-20)14-2-3-14/h4-10,12,14,24H,2-3H2,1H3,(H2,25,26,27).
What are the key properties of 3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile?
3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile has a molecular weight of 406.42 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 66589160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).