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

C15H17N7O5S — CID 3543167

IUPAC1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea
SMILESCc1nn(CCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N7O5S/c1-9-14(22(26)27)10(2)20(19-9)8-7-13(23)17-18-15(28)16-11-3-5-12(6-4-11)21(24)25/h3-6H,7-8H2,1-2H3,(H,17,23)(H2,16,18,28)
InChIKeyJCVTVRLJTUOCHO-UHFFFAOYSA-N
MW407.41 g/mol
LogP1.72
Rot. Bonds6

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

1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea (PubChem CID 3543167) has the molecular formula C15H17N7O5S and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea
PubChem CID3543167
Molecular FormulaC15H17N7O5S
Molecular Weight407.41 g/mol
Exact Mass407.10
IUPAC Name1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea
SMILESCc1nn(CCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N7O5S/c1-9-14(22(26)27)10(2)20(19-9)8-7-13(23)17-18-15(28)16-11-3-5-12(6-4-11)21(24)25/h3-6H,7-8H2,1-2H3,(H,17,23)(H2,16,18,28)
InChIKeyJCVTVRLJTUOCHO-UHFFFAOYSA-N
XLogP1.72
TPSA157.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.72
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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Related Compounds

1-[3-(3,5-Dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(3-methylphenyl)thiourea
CID 998930
2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-N-(4-methylphenyl)hydrazinecarbothioamide
CID 843512
1-(4-Chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
CID 998706
1-[3-(3,5-Dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 998782
1-(3-Chlorophenyl)-3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
CID 999067
N-(4-fluorophenyl)-2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)hydrazinecarbothioamide
CID 999091
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-phenylhydrazinecarbothioamide
CID 999614
2-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)-N-phenylhydrazinecarbothioamide
CID 1231788
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-{4-nitrophenyl}hydrazinecarbothioamide
CID 4079495
1-[(2,5-Dimethyl-4-nitropyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea
CID 4748277
1-(4-Chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]thiourea
CID 4748288
1-[2-(3,5-Dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 4748329

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea (CID 3543167) is 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea is Cc1nn(CCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea?
The InChIKey is JCVTVRLJTUOCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O5S/c1-9-14(22(26)27)10(2)20(19-9)8-7-13(23)17-18-15(28)16-11-3-5-12(6-4-11)21(24)25/h3-6H,7-8H2,1-2H3,(H,17,23)(H2,16,18,28).
What are the key properties of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea?
1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-nitrophenyl)thiourea has a molecular weight of 407.41 g/mol, XLogP of 1.72, 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-(4-nitrophenyl)thiourea is sourced from PubChem (CID 3543167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).