2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine

C20H22FN5 — CID 67478851

IUPAC2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine
SMILESC[C@H](Nc1ccc(N)c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN5/c1-12(13-4-6-15(21)7-5-13)23-16-8-9-17(22)19(10-16)24-20-11-18(25-26-20)14-2-3-14/h4-12,14,23H,2-3,22H2,1H3,(H2,24,25,26)/t12-/m0/s1
InChIKeyUNEAFSKVSNBPAZ-LBPRGKRZSA-N
MW351.43 g/mol
LogP4.93
Rot. Bonds6

About 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine

2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine (PubChem CID 67478851) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine
PubChem CID67478851
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine
SMILESC[C@H](Nc1ccc(N)c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN5/c1-12(13-4-6-15(21)7-5-13)23-16-8-9-17(22)19(10-16)24-20-11-18(25-26-20)14-2-3-14/h4-12,14,23H,2-3,22H2,1H3,(H2,24,25,26)/t12-/m0/s1
InChIKeyUNEAFSKVSNBPAZ-LBPRGKRZSA-N
XLogP4.93
TPSA78.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-2,4,5-triamine
CID 67478872
3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine
CID 67478765
3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile
CID 66589160
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)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-2,4-diamine
CID 69286299
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde
CID 86620610
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 91611148
5-amino-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 91600745
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]methanesulfonamide
CID 69285772
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[1-(4-fluorophenyl)ethyl]-5-nitropyridine-2,6-diamine
CID 77294915
2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]ethanol
CID 69234321
2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide
CID 67456829

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine (CID 67478851) is 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine is C[C@H](Nc1ccc(N)c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1.
What is the InChIKey of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine?
The InChIKey is UNEAFSKVSNBPAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FN5/c1-12(13-4-6-15(21)7-5-13)23-16-8-9-17(22)19(10-16)24-20-11-18(25-26-20)14-2-3-14/h4-12,14,23H,2-3,22H2,1H3,(H2,24,25,26)/t12-/m0/s1.
What are the key properties of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine?
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine has a molecular weight of 351.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 67478851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).