4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C15H15N7O2S — CID 19573775

IUPAC4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1nn(CC(C)c2nc3c4ccsc4ncn3n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N7O2S/c1-8(6-20-10(3)12(22(23)24)9(2)18-20)13-17-14-11-4-5-25-15(11)16-7-21(14)19-13/h4-5,7-8H,6H2,1-3H3
InChIKeyLAAHCJXMZNGCJZ-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.86
Rot. Bonds4

About 4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19573775) has the molecular formula C15H15N7O2S and a molecular weight of 357.40 g/mol. Its IUPAC name is 4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19573775
Molecular FormulaC15H15N7O2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1nn(CC(C)c2nc3c4ccsc4ncn3n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N7O2S/c1-8(6-20-10(3)12(22(23)24)9(2)18-20)13-17-14-11-4-5-25-15(11)16-7-21(14)19-13/h4-5,7-8H,6H2,1-3H3
InChIKeyLAAHCJXMZNGCJZ-UHFFFAOYSA-N
XLogP2.86
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573782
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole
CID 64996121
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 17022275
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687
4-(4-chloro-1,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573645
2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 17023252
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
(4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 9322779

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19573775) is 4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1nn(CC(C)c2nc3c4ccsc4ncn3n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is LAAHCJXMZNGCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O2S/c1-8(6-20-10(3)12(22(23)24)9(2)18-20)13-17-14-11-4-5-25-15(11)16-7-21(14)19-13/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 357.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19573775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).