5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole

C14H16ClN3O2 — CID 66015495

IUPAC5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole
SMILESCc1ccccc1Cn1nc(C(C)C)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H16ClN3O2/c1-9(2)12-13(18(19)20)14(15)17(16-12)8-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3
InChIKeyBGVDBSMEBPDWDL-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.92
Rot. Bonds4

About 5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole

5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole (PubChem CID 66015495) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole
PubChem CID66015495
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole
SMILESCc1ccccc1Cn1nc(C(C)C)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H16ClN3O2/c1-9(2)12-13(18(19)20)14(15)17(16-12)8-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3
InChIKeyBGVDBSMEBPDWDL-UHFFFAOYSA-N
XLogP3.92
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
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

5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole
CID 66014694
1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022587
5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole
CID 66016294
5-chloro-1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde
CID 55170656
1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid
CID 10017035
1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole
CID 66014509
5-chloro-3,4-dimethyl-1-[(2-methylphenyl)methyl]pyrazole
CID 66015296
5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole
CID 66015100
1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022603
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19407793
1-[(2-methylphenyl)methyl]-3-nitropyrazole
CID 2979126
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole?
The IUPAC name of 5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole (CID 66015495) is 5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole.
What is the SMILES notation for 5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole?
The canonical SMILES for 5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole is Cc1ccccc1Cn1nc(C(C)C)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole?
The InChIKey is BGVDBSMEBPDWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-9(2)12-13(18(19)20)14(15)17(16-12)8-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3.
What are the key properties of 5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole?
5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole has a molecular weight of 293.75 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole is sourced from PubChem (CID 66015495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).