N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine

C15H12ClN5O2 — CID 133397179

IUPACN-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine
SMILESCc1c(Nc2ncccc2[N+](=O)[O-])cnn1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN5O2/c1-10-13(19-15-14(21(22)23)6-3-7-17-15)9-18-20(10)12-5-2-4-11(16)8-12/h2-9H,1H3,(H,17,19)
InChIKeyDXSPEOQGYXEERW-UHFFFAOYSA-N
MW329.75 g/mol
LogP3.88
Rot. Bonds4

About N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine

N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine (PubChem CID 133397179) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine
PubChem CID133397179
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC NameN-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine
SMILESCc1c(Nc2ncccc2[N+](=O)[O-])cnn1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN5O2/c1-10-13(19-15-14(21(22)23)6-3-7-17-15)9-18-20(10)12-5-2-4-11(16)8-12/h2-9H,1H3,(H,17,19)
InChIKeyDXSPEOQGYXEERW-UHFFFAOYSA-N
XLogP3.88
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 53.88
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine?
The IUPAC name of N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine (CID 133397179) is N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine is Cc1c(Nc2ncccc2[N+](=O)[O-])cnn1-c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine?
The InChIKey is DXSPEOQGYXEERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c1-10-13(19-15-14(21(22)23)6-3-7-17-15)9-18-20(10)12-5-2-4-11(16)8-12/h2-9H,1H3,(H,17,19).
What are the key properties of N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine?
N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine has a molecular weight of 329.75 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133397179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).