(1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone

C8H7N5O3 — CID 674662

IUPAC(1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)n2cccn2)n1
InChIInChI=1S/C8H7N5O3/c1-11-5-6(13(15)16)7(10-11)8(14)12-4-2-3-9-12/h2-5H,1H3
InChIKeyZWMFRMLVLVDQRQ-UHFFFAOYSA-N
MW221.18 g/mol
LogP0.21
Rot. Bonds2

About (1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone

(1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone (PubChem CID 674662) has the molecular formula C8H7N5O3 and a molecular weight of 221.18 g/mol. Its IUPAC name is (1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone.

Molecular Properties

Compound Name(1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone
PubChem CID674662
Molecular FormulaC8H7N5O3
Molecular Weight221.18 g/mol
Exact Mass221.05
IUPAC Name(1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone
SMILESCn1cc([N+](=O)[O-])c(C(=O)n2cccn2)n1
InChIInChI=1S/C8H7N5O3/c1-11-5-6(13(15)16)7(10-11)8(14)12-4-2-3-9-12/h2-5H,1H3
InChIKeyZWMFRMLVLVDQRQ-UHFFFAOYSA-N
XLogP0.21
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.21
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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Related Compounds

N-cyclopentyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 1220992
Azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 841601
1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane
CID 903178
3,5-dimethyl-1-[4-(4-nitro-1H-pyrazol-1-yl)butanoyl]-1H-pyrazole
CID 1504305
(3,5-Dimethyl-1-pyrazolyl)-(2-ethyl-4-nitro-3-pyrazolyl)methanone
CID 832013
1-ethyl-4-nitro-5-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 831955
(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)(1-methyl-4-nitro-1H-pyrazol-3-yl)methanone
CID 699655
(3,5-Dimethylpyrazol-1-yl)-(2-methyl-4-nitropyrazol-3-yl)methanone
CID 671872
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-4-nitropyrazole-3-carboxamide
CID 698777
(2,5-Dimethyl-4-nitropyrazol-3-yl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 844737
1-ethyl-4-nitro-3-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 844748
4-Chloro-3,5-dimethylpyrazolyl 1-methyl-4-nitropyrazol-3-yl ketone
CID 798363

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone?
The IUPAC name of (1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone (CID 674662) is (1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone.
What is the SMILES notation for (1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone?
The canonical SMILES for (1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone is Cn1cc([N+](=O)[O-])c(C(=O)n2cccn2)n1.
What is the InChIKey of (1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone?
The InChIKey is ZWMFRMLVLVDQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3/c1-11-5-6(13(15)16)7(10-11)8(14)12-4-2-3-9-12/h2-5H,1H3.
What are the key properties of (1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone?
(1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone has a molecular weight of 221.18 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-nitropyrazol-3-yl)-pyrazol-1-ylmethanone is sourced from PubChem (CID 674662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).