4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C16H15N7O3S — CID 17021244

IUPAC4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1nn(Cc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N7O3S/c1-26-15-10(23(24)25)6-21(20-15)7-12-18-14-13-9-4-2-3-5-11(9)27-16(13)17-8-22(14)19-12/h6,8H,2-5,7H2,1H3
InChIKeyBFVIHISHWKTFOE-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.38
Rot. Bonds4

About 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 17021244) has the molecular formula C16H15N7O3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID17021244
Molecular FormulaC16H15N7O3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1nn(Cc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N7O3S/c1-26-15-10(23(24)25)6-21(20-15)7-12-18-14-13-9-4-2-3-5-11(9)27-16(13)17-8-22(14)19-12/h6,8H,2-5,7H2,1H3
InChIKeyBFVIHISHWKTFOE-UHFFFAOYSA-N
XLogP2.38
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 17021244) is 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is COc1nn(Cc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is BFVIHISHWKTFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3S/c1-26-15-10(23(24)25)6-21(20-15)7-12-18-14-13-9-4-2-3-5-11(9)27-16(13)17-8-22(14)19-12/h6,8H,2-5,7H2,1H3.
What are the key properties of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 385.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 17021244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).