propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate

C13H16N6O5 — CID 135733107

IUPACpropan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2cc([N+](=O)[O-])[nH]n2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C13H16N6O5/c1-4-18-6-9(11(17-18)13(21)24-7(2)3)14-12(20)8-5-10(16-15-8)19(22)23/h5-7H,4H2,1-3H3,(H,14,20)(H,15,16)
InChIKeyXKYKIDSEKZMBNQ-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.35
Rot. Bonds6

About propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate

propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate (PubChem CID 135733107) has the molecular formula C13H16N6O5 and a molecular weight of 336.31 g/mol. Its IUPAC name is propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
PubChem CID135733107
Molecular FormulaC13H16N6O5
Molecular Weight336.31 g/mol
Exact Mass336.12
IUPAC Namepropan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2cc([N+](=O)[O-])[nH]n2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C13H16N6O5/c1-4-18-6-9(11(17-18)13(21)24-7(2)3)14-12(20)8-5-10(16-15-8)19(22)23/h5-7H,4H2,1-3H3,(H,14,20)(H,15,16)
InChIKeyXKYKIDSEKZMBNQ-UHFFFAOYSA-N
XLogP1.35
TPSA145.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
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

propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19404379
propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate
CID 19404584
propan-2-yl 1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxylate
CID 19404475
propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate
CID 19404570
propan-2-yl 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404548
propan-2-yl 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19404499
propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404536
methyl 1-ethyl-4-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 19474420
propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404491
propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19404561
propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404429
propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate
CID 19404512

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate (CID 135733107) is propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate is CCn1cc(NC(=O)c2cc([N+](=O)[O-])[nH]n2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate?
The InChIKey is XKYKIDSEKZMBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O5/c1-4-18-6-9(11(17-18)13(21)24-7(2)3)14-12(20)8-5-10(16-15-8)19(22)23/h5-7H,4H2,1-3H3,(H,14,20)(H,15,16).
What are the key properties of propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate?
propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 135733107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).