1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine

C20H19F2N5O2 — CID 11502190

IUPAC1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine
SMILESC[C@H](Nc1cc(Nc2cc(C3CC3)[nH]n2)c([N+](=O)[O-])cc1F)c1ccc(F)cc1
InChIInChI=1S/C20H19F2N5O2/c1-11(12-4-6-14(21)7-5-12)23-17-9-18(19(27(28)29)8-15(17)22)24-20-10-16(25-26-20)13-2-3-13/h4-11,13,23H,2-3H2,1H3,(H2,24,25,26)/t11-/m0/s1
InChIKeyIGZSDMCSQOSAJS-NSHDSACASA-N
MW399.40 g/mol
LogP5.39
Rot. Bonds7

About 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine

1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine (PubChem CID 11502190) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine
PubChem CID11502190
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine
SMILESC[C@H](Nc1cc(Nc2cc(C3CC3)[nH]n2)c([N+](=O)[O-])cc1F)c1ccc(F)cc1
InChIInChI=1S/C20H19F2N5O2/c1-11(12-4-6-14(21)7-5-12)23-17-9-18(19(27(28)29)8-15(17)22)24-20-10-16(25-26-20)13-2-3-13/h4-11,13,23H,2-3H2,1H3,(H2,24,25,26)/t11-/m0/s1
InChIKeyIGZSDMCSQOSAJS-NSHDSACASA-N
XLogP5.39
TPSA95.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine (CID 11502190) is 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine is C[C@H](Nc1cc(Nc2cc(C3CC3)[nH]n2)c([N+](=O)[O-])cc1F)c1ccc(F)cc1.
What is the InChIKey of 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine?
The InChIKey is IGZSDMCSQOSAJS-NSHDSACASA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-11(12-4-6-14(21)7-5-12)23-17-9-18(19(27(28)29)8-15(17)22)24-20-10-16(25-26-20)13-2-3-13/h4-11,13,23H,2-3H2,1H3,(H2,24,25,26)/t11-/m0/s1.
What are the key properties of 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine?
1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine has a molecular weight of 399.40 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-3-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-nitrobenzene-1,3-diamine is sourced from PubChem (CID 11502190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).