propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate

C15H17N3O4 — CID 6490035

IUPACpropan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-9(2)22-15(19)12-5-7-13(8-6-12)17-11(4)14(18(20)21)10(3)16-17/h5-9H,1-4H3
InChIKeyFTCACQCCPPCRFJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.96
Rot. Bonds4

About propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate

propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate (PubChem CID 6490035) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate
PubChem CID6490035
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namepropan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-9(2)22-15(19)12-5-7-13(8-6-12)17-11(4)14(18(20)21)10(3)16-17/h5-9H,1-4H3
InChIKeyFTCACQCCPPCRFJ-UHFFFAOYSA-N
XLogP2.96
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.96
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'}

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Related Compounds

ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)benzoic acid
CID 2990407
methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-nitrobenzoic acid
CID 16194151
[2-(2-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3588478
benzyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 799986
4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid isopropyl ester
CID 890111
[2-(4-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4884963
Ethyl 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate
CID 145991077
1-(4-ethoxycarbonyl-phenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 2741129
4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzoic acid
CID 4962425
4-(3,5-Dimethylpyrazol-1-yl)benzoic acid trifluoroacetate
CID 129881116

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate?
The IUPAC name of propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate (CID 6490035) is propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate.
What is the SMILES notation for propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate?
The canonical SMILES for propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate is Cc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate?
The InChIKey is FTCACQCCPPCRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9(2)22-15(19)12-5-7-13(8-6-12)17-11(4)14(18(20)21)10(3)16-17/h5-9H,1-4H3.
What are the key properties of propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate?
propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate has a molecular weight of 303.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoate is sourced from PubChem (CID 6490035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).