4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine

C11H12ClN5O2 — CID 66021833

IUPAC4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine
SMILESCCCc1nn(-c2cc(C)ncn2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN5O2/c1-3-4-8-10(17(18)19)11(12)16(15-8)9-5-7(2)13-6-14-9/h5-6H,3-4H2,1-2H3
InChIKeyIEDHGHOEMSVMQD-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.48
Rot. Bonds4

About 4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine

4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine (PubChem CID 66021833) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine
PubChem CID66021833
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine
SMILESCCCc1nn(-c2cc(C)ncn2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN5O2/c1-3-4-8-10(17(18)19)11(12)16(15-8)9-5-7(2)13-6-14-9/h5-6H,3-4H2,1-2H3
InChIKeyIEDHGHOEMSVMQD-UHFFFAOYSA-N
XLogP2.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.48
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-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine 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

3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile
CID 66021591
1-butyl-5-chloro-4-nitro-3-propylpyrazole
CID 66021399
2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole
CID 66014520
2-(6-methylpyrimidin-4-yl)-5-propyl-1,2,4-triazol-3-amine
CID 62678116
5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole
CID 66014301
1-(6-methylpyrimidin-4-yl)-3-propylpyrazole-5-sulfonyl chloride
CID 55210622
4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine
CID 62318825
3-chloro-2-(6-methylpyrimidin-4-yl)-4,6-dihydrothieno[3,4-c]pyrazole
CID 83191827
5-chloro-1-(2,4-dichlorophenyl)-3-ethyl-4-nitropyrazole
CID 66020319
4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine
CID 79822764
4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine
CID 79826988
ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate
CID 24729116

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine?
The IUPAC name of 4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine (CID 66021833) is 4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine.
What is the SMILES notation for 4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine?
The canonical SMILES for 4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine is CCCc1nn(-c2cc(C)ncn2)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine?
The InChIKey is IEDHGHOEMSVMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-3-4-8-10(17(18)19)11(12)16(15-8)9-5-7(2)13-6-14-9/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine?
4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine has a molecular weight of 281.70 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine is sourced from PubChem (CID 66021833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).