1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine

C11H10F2N4O2 — CID 115526732

IUPAC1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine
SMILESNc1c([N+](=O)[O-])cnn1Cc1cccc(C(F)F)c1
InChIInChI=1S/C11H10F2N4O2/c12-10(13)8-3-1-2-7(4-8)6-16-11(14)9(5-15-16)17(18)19/h1-5,10H,6,14H2
InChIKeyCQZULPGXEAGAQI-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.36
Rot. Bonds4

About 1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine

1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine (PubChem CID 115526732) has the molecular formula C11H10F2N4O2 and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine
PubChem CID115526732
Molecular FormulaC11H10F2N4O2
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine
SMILESNc1c([N+](=O)[O-])cnn1Cc1cccc(C(F)F)c1
InChIInChI=1S/C11H10F2N4O2/c12-10(13)8-3-1-2-7(4-8)6-16-11(14)9(5-15-16)17(18)19/h1-5,10H,6,14H2
InChIKeyCQZULPGXEAGAQI-UHFFFAOYSA-N
XLogP2.36
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.36
H-Bond Donors ≤ 51
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

1-[[4-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 115524195
3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile
CID 75440501
1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-nitropyrazol-5-amine
CID 62096525
1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine
CID 66157629
N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline
CID 115526697
1-(chloromethyl)-3-(difluoromethyl)benzene
CID 83854596
1-benzyl-4-propan-2-ylpyrazol-5-amine
CID 126480379
1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine
CID 130674327
3-[[5-amino-4-(aminomethyl)pyrazol-1-yl]methyl]phenol
CID 115069565
2-(5-amino-4-nitropyrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 119036072
5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole
CID 66015100
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine (CID 115526732) is 1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine is Nc1c([N+](=O)[O-])cnn1Cc1cccc(C(F)F)c1.
What is the InChIKey of 1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine?
The InChIKey is CQZULPGXEAGAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2/c12-10(13)8-3-1-2-7(4-8)6-16-11(14)9(5-15-16)17(18)19/h1-5,10H,6,14H2.
What are the key properties of 1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine?
1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine has a molecular weight of 268.22 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 115526732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).