4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

C20H27N5O4 — CID 2242318

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C20H27N5O4/c1-15-20(25(27)28)16(2)24(21-15)10-6-9-19(26)23-13-11-22(12-14-23)17-7-4-5-8-18(17)29-3/h4-5,7-8H,6,9-14H2,1-3H3
InChIKeyAOHNHUAYRIHWGT-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.55
Rot. Bonds7

About 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 2242318) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID2242318
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C20H27N5O4/c1-15-20(25(27)28)16(2)24(21-15)10-6-9-19(26)23-13-11-22(12-14-23)17-7-4-5-8-18(17)29-3/h4-5,7-8H,6,9-14H2,1-3H3
InChIKeyAOHNHUAYRIHWGT-UHFFFAOYSA-N
XLogP2.55
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one (CID 2242318) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one is COc1ccccc1N1CCN(C(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)CC1.
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is AOHNHUAYRIHWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-15-20(25(27)28)16(2)24(21-15)10-6-9-19(26)23-13-11-22(12-14-23)17-7-4-5-8-18(17)29-3/h4-5,7-8H,6,9-14H2,1-3H3.
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 401.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 2242318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).