N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine

C12H14N4O2 — CID 122144233

IUPACN,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine
SMILESCN(Cc1ccccc1[N+](=O)[O-])c1cnn(C)c1
InChIInChI=1S/C12H14N4O2/c1-14(11-7-13-15(2)9-11)8-10-5-3-4-6-12(10)16(17)18/h3-7,9H,8H2,1-2H3
InChIKeySRVJIXWDUZKYQD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.96
Rot. Bonds4

About N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine

N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine (PubChem CID 122144233) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine.

Molecular Properties

Compound NameN,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine
PubChem CID122144233
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine
SMILESCN(Cc1ccccc1[N+](=O)[O-])c1cnn(C)c1
InChIInChI=1S/C12H14N4O2/c1-14(11-7-13-15(2)9-11)8-10-5-3-4-6-12(10)16(17)18/h3-7,9H,8H2,1-2H3
InChIKeySRVJIXWDUZKYQD-UHFFFAOYSA-N
XLogP1.96
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine?
The IUPAC name of N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine (CID 122144233) is N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine.
What is the SMILES notation for N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine?
The canonical SMILES for N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine is CN(Cc1ccccc1[N+](=O)[O-])c1cnn(C)c1.
What is the InChIKey of N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine?
The InChIKey is SRVJIXWDUZKYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-14(11-7-13-15(2)9-11)8-10-5-3-4-6-12(10)16(17)18/h3-7,9H,8H2,1-2H3.
What are the key properties of N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine?
N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine has a molecular weight of 246.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine is sourced from PubChem (CID 122144233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).