N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine

C14H19N5O2 — CID 116650507

IUPACN-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCc2ccc(N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-9(2)12-13(19(20)21)14(18(3)17-12)16-8-10-4-6-11(15)7-5-10/h4-7,9,16H,8,15H2,1-3H3
InChIKeyWWFCFOFWWIVFQN-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.65
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine

N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine (PubChem CID 116650507) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
PubChem CID116650507
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCc2ccc(N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-9(2)12-13(19(20)21)14(18(3)17-12)16-8-10-4-6-11(15)7-5-10/h4-7,9,16H,8,15H2,1-3H3
InChIKeyWWFCFOFWWIVFQN-UHFFFAOYSA-N
XLogP2.65
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine
CID 66018784
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 103007603
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957
1-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019173
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 106373800
N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017042
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
1-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 80685370
5-N-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
CID 66019338
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine (CID 116650507) is N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine is CC(C)c1nn(C)c(NCc2ccc(N)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The InChIKey is WWFCFOFWWIVFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-9(2)12-13(19(20)21)14(18(3)17-12)16-8-10-4-6-11(15)7-5-10/h4-7,9,16H,8,15H2,1-3H3.
What are the key properties of N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine has a molecular weight of 289.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 116650507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).