[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol

C13H16N4O3 — CID 107232327

IUPAC[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
SMILESCc1nn(C)c(NCc2ccc(CO)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-9-12(17(19)20)13(16(2)15-9)14-7-10-3-5-11(8-18)6-4-10/h3-6,14,18H,7-8H2,1-2H3
InChIKeyYCPNMJOGZOACDZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.74
Rot. Bonds5

About [4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol

[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol (PubChem CID 107232327) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is [4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
PubChem CID107232327
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
SMILESCc1nn(C)c(NCc2ccc(CO)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-9-12(17(19)20)13(16(2)15-9)14-7-10-3-5-11(8-18)6-4-10/h3-6,14,18H,7-8H2,1-2H3
InChIKeyYCPNMJOGZOACDZ-UHFFFAOYSA-N
XLogP1.74
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
1,3-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 60965735
5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid
CID 81088148
N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 125420653
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
1,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-5-amine
CID 63280496
1,3-dimethyl-4-nitro-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106832693
1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
CID 61283486
N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 116650507
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085

Frequently Asked Questions

What is the IUPAC name of [4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol?
The IUPAC name of [4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol (CID 107232327) is [4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol?
The canonical SMILES for [4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol is Cc1nn(C)c(NCc2ccc(CO)cc2)c1[N+](=O)[O-].
What is the InChIKey of [4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol?
The InChIKey is YCPNMJOGZOACDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9-12(17(19)20)13(16(2)15-9)14-7-10-3-5-11(8-18)6-4-10/h3-6,14,18H,7-8H2,1-2H3.
What are the key properties of [4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol?
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol has a molecular weight of 276.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol is sourced from PubChem (CID 107232327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).