1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine

C13H16N4O2 — CID 43533042

IUPAC1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
SMILESCc1ccc(CNc2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C13H16N4O2/c1-9-4-6-11(7-5-9)8-14-13-12(17(18)19)10(2)15-16(13)3/h4-7,14H,8H2,1-3H3
InChIKeySQBKHLPJQSZXKQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.56
Rot. Bonds4

About 1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine

1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine (PubChem CID 43533042) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
PubChem CID43533042
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
SMILESCc1ccc(CNc2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C13H16N4O2/c1-9-4-6-11(7-5-9)8-14-13-12(17(18)19)10(2)15-16(13)3/h4-7,14H,8H2,1-3H3
InChIKeySQBKHLPJQSZXKQ-UHFFFAOYSA-N
XLogP2.56
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.56
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

[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
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
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
1,3-dimethyl-N-[(1-methylcyclopropyl)methyl]-4-nitropyrazol-5-amine
CID 103724978
1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine
CID 133332154

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine (CID 43533042) is 1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine is Cc1ccc(CNc2c([N+](=O)[O-])c(C)nn2C)cc1.
What is the InChIKey of 1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine?
The InChIKey is SQBKHLPJQSZXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-4-6-11(7-5-9)8-14-13-12(17(18)19)10(2)15-16(13)3/h4-7,14H,8H2,1-3H3.
What are the key properties of 1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine?
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine has a molecular weight of 260.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 43533042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).