2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

C16H17N5O3S — CID 8024362

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1nn(CC(=O)c2cc(C)n(-c3nccs3)c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O3S/c1-9-7-13(11(3)20(9)16-17-5-6-25-16)14(22)8-19-12(4)15(21(23)24)10(2)18-19/h5-7H,8H2,1-4H3
InChIKeyQOXACOZRECWVDU-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.16
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (PubChem CID 8024362) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
PubChem CID8024362
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1nn(CC(=O)c2cc(C)n(-c3nccs3)c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O3S/c1-9-7-13(11(3)20(9)16-17-5-6-25-16)14(22)8-19-12(4)15(21(23)24)10(2)18-19/h5-7H,8H2,1-4H3
InChIKeyQOXACOZRECWVDU-UHFFFAOYSA-N
XLogP3.16
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
CID 52713789
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 8025748
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
CID 7865562
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone
CID 75416296
N,N-diethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78881613
1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
CID 16606241
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 30995061
N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605184
3-methyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine
CID 82878905
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-2-azaspiro[4.5]decane-1,3-dione
CID 24608500
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (CID 8024362) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is Cc1nn(CC(=O)c2cc(C)n(-c3nccs3)c2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The InChIKey is QOXACOZRECWVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-9-7-13(11(3)20(9)16-17-5-6-25-16)14(22)8-19-12(4)15(21(23)24)10(2)18-19/h5-7H,8H2,1-4H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 359.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 8024362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).