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

C20H20FN5O2 — CID 67478765

IUPAC3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine
SMILESC[C@H](Nc1ccc([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1
InChIInChI=1S/C20H20FN5O2/c1-12(13-4-6-15(21)7-5-13)22-16-8-9-19(26(27)28)18(10-16)23-20-11-17(24-25-20)14-2-3-14/h4-12,14,22H,2-3H2,1H3,(H2,23,24,25)/t12-/m0/s1
InChIKeyOLTCDYKRRVAIIN-LBPRGKRZSA-N
MW381.41 g/mol
LogP5.25
Rot. Bonds7

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

3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine (PubChem CID 67478765) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine
PubChem CID67478765
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine
SMILESC[C@H](Nc1ccc([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1
InChIInChI=1S/C20H20FN5O2/c1-12(13-4-6-15(21)7-5-13)22-16-8-9-19(26(27)28)18(10-16)23-20-11-17(24-25-20)14-2-3-14/h4-12,14,22H,2-3H2,1H3,(H2,23,24,25)/t12-/m0/s1
InChIKeyOLTCDYKRRVAIIN-LBPRGKRZSA-N
XLogP5.25
TPSA95.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 55.25
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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Related Compounds

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyridine-2,4-diamine
CID 67478852
3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile
CID 66589160
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 91611148
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine
CID 67478851
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[1-(4-fluorophenyl)ethyl]-5-nitropyridine-2,6-diamine
CID 77294915
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 91230883
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-2,4,5-triamine
CID 67478872
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde
CID 86620610
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine
CID 69150109
7-chloro-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]quinazoline-2,4-diamine
CID 68898803

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine (CID 67478765) is 3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine is C[C@H](Nc1ccc([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1.
What is the InChIKey of 3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is OLTCDYKRRVAIIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-12(13-4-6-15(21)7-5-13)22-16-8-9-19(26(27)28)18(10-16)23-20-11-17(24-25-20)14-2-3-14/h4-12,14,22H,2-3H2,1H3,(H2,23,24,25)/t12-/m0/s1.
What are the key properties of 3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine?
3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 381.41 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 67478765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).