4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine

C8H6ClN5O2 — CID 172581414

IUPAC4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine
SMILESCn1nc([N+](=O)[O-])cc1-c1cc(Cl)ncn1
InChIInChI=1S/C8H6ClN5O2/c1-13-6(3-8(12-13)14(15)16)5-2-7(9)11-4-10-5/h2-4H,1H3
InChIKeyYBEKFPJWYKHWCI-UHFFFAOYSA-N
MW239.62 g/mol
LogP1.44
Rot. Bonds2

About 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine

4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine (PubChem CID 172581414) has the molecular formula C8H6ClN5O2 and a molecular weight of 239.62 g/mol. Its IUPAC name is 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine
PubChem CID172581414
Molecular FormulaC8H6ClN5O2
Molecular Weight239.62 g/mol
Exact Mass239.02
IUPAC Name4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine
SMILESCn1nc([N+](=O)[O-])cc1-c1cc(Cl)ncn1
InChIInChI=1S/C8H6ClN5O2/c1-13-6(3-8(12-13)14(15)16)5-2-7(9)11-4-10-5/h2-4H,1H3
InChIKeyYBEKFPJWYKHWCI-UHFFFAOYSA-N
XLogP1.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 51.44
H-Bond Donors ≤ 50
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'}

Analyze 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-nitropyrazol-5-amine
CID 14614016
4-chloro-6-(2,4-difluoro-5-nitrophenyl)pyrimidine
CID 24902220
4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine
CID 129319403
3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole
CID 157442244
2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
CID 50896684
5-chloro-4-methyl-2-nitropyridine
CID 77230639
5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole
CID 175194629
5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole
CID 71833040
6-chloro-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine
CID 86061071
2,6-dichloro-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyridine
CID 114253266
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341
1-ethyl-3-nitropyrazol-5-amine
CID 146680468

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine?
The IUPAC name of 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine (CID 172581414) is 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine.
What is the SMILES notation for 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine?
The canonical SMILES for 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine is Cn1nc([N+](=O)[O-])cc1-c1cc(Cl)ncn1.
What is the InChIKey of 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine?
The InChIKey is YBEKFPJWYKHWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O2/c1-13-6(3-8(12-13)14(15)16)5-2-7(9)11-4-10-5/h2-4H,1H3.
What are the key properties of 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine?
4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine has a molecular weight of 239.62 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine is sourced from PubChem (CID 172581414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).