1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

C15H22N8O3S — CID 4777083

IUPAC1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C15H22N8O3S/c1-5-21-10(3)12(8-16-21)17-15(27)19-18-13(24)6-7-22-11(4)14(23(25)26)9(2)20-22/h8H,5-7H2,1-4H3,(H,18,24)(H2,17,19,27)
InChIKeyVAKWDBKGUIDDJW-UHFFFAOYSA-N
MW394.46 g/mol
LogP1.34
Rot. Bonds6

About 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (PubChem CID 4777083) has the molecular formula C15H22N8O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
PubChem CID4777083
Molecular FormulaC15H22N8O3S
Molecular Weight394.46 g/mol
Exact Mass394.15
IUPAC Name1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C15H22N8O3S/c1-5-21-10(3)12(8-16-21)17-15(27)19-18-13(24)6-7-22-11(4)14(23(25)26)9(2)20-22/h8H,5-7H2,1-4H3,(H,18,24)(H2,17,19,27)
InChIKeyVAKWDBKGUIDDJW-UHFFFAOYSA-N
XLogP1.34
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.34
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (CID 4777083) is 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is CCn1ncc(NC(=S)NNC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1C.
What is the InChIKey of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The InChIKey is VAKWDBKGUIDDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N8O3S/c1-5-21-10(3)12(8-16-21)17-15(27)19-18-13(24)6-7-22-11(4)14(23(25)26)9(2)20-22/h8H,5-7H2,1-4H3,(H,18,24)(H2,17,19,27).
What are the key properties of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea has a molecular weight of 394.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4777083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).