N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine

C12H14N4O2 — CID 3104735

IUPACN-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
SMILESCc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C12H14N4O2/c1-7-4-5-10(6-8(7)2)13-12-11(16(17)18)9(3)14-15-12/h4-6H,1-3H3,(H2,13,14,15)
InChIKeyKGOLWXKQFBCTLE-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.99
Rot. Bonds3

About N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine

N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine (PubChem CID 3104735) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
PubChem CID3104735
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
SMILESCc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C12H14N4O2/c1-7-4-5-10(6-8(7)2)13-12-11(16(17)18)9(3)14-15-12/h4-6H,1-3H3,(H2,13,14,15)
InChIKeyKGOLWXKQFBCTLE-UHFFFAOYSA-N
XLogP2.99
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(3,4-dichlorophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
CID 3104737
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480767
5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
CID 63462334
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23484915
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484937
4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3612917
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 23484847

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine (CID 3104735) is N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine is Cc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
The InChIKey is KGOLWXKQFBCTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7-4-5-10(6-8(7)2)13-12-11(16(17)18)9(3)14-15-12/h4-6H,1-3H3,(H2,13,14,15).
What are the key properties of N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine has a molecular weight of 246.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine is sourced from PubChem (CID 3104735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).