1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea

C10H16N6O4 — CID 2743713

IUPAC1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea
SMILESCc1nn(C)c(NC(=O)NN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N6O4/c1-7-8(16(18)19)9(14(2)12-7)11-10(17)13-15-3-5-20-6-4-15/h3-6H2,1-2H3,(H2,11,13,17)
InChIKeyZBMGQAVVXZOJCB-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.01
Rot. Bonds3

About 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea

1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea (PubChem CID 2743713) has the molecular formula C10H16N6O4 and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea.

Molecular Properties

Compound Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea
PubChem CID2743713
Molecular FormulaC10H16N6O4
Molecular Weight284.28 g/mol
Exact Mass284.12
IUPAC Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea
SMILESCc1nn(C)c(NC(=O)NN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N6O4/c1-7-8(16(18)19)9(14(2)12-7)11-10(17)13-15-3-5-20-6-4-15/h3-6H2,1-2H3,(H2,11,13,17)
InChIKeyZBMGQAVVXZOJCB-UHFFFAOYSA-N
XLogP0.01
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.01
H-Bond Donors ≤ 52
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

1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine
CID 2809620
4-(2,5-Dimethyl-4-nitro-pyrazol-3-yl)morpholine
CID 2807338
3-methyl-4-nitro-1-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-amine
CID 66028963
N-[2-(2,2-difluoroethoxy)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 105651380
N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 105913212
N-[5-ethyl-1-(2-morpholin-4-ylethyl)-4-nitropyrazol-3-yl]formamide
CID 174435883
1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine
CID 7189117
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 19529895
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 19530085
N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 43533029
N-(1-methoxypropan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 43554216
1,3-dimethyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazol-5-amine
CID 43554256

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea?
The IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea (CID 2743713) is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea.
What is the SMILES notation for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea?
The canonical SMILES for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea is Cc1nn(C)c(NC(=O)NN2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea?
The InChIKey is ZBMGQAVVXZOJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O4/c1-7-8(16(18)19)9(14(2)12-7)11-10(17)13-15-3-5-20-6-4-15/h3-6H2,1-2H3,(H2,11,13,17).
What are the key properties of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea?
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea has a molecular weight of 284.28 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-morpholin-4-ylurea is sourced from PubChem (CID 2743713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).