4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C17H17N7O3S — CID 17021337

IUPAC4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-13-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)CC(C)CC5)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N7O3S/c1-9-3-4-10-12(5-9)28-17-14(10)15-19-13(20-23(15)8-18-17)7-22-6-11(24(25)26)16(21-22)27-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyXWMSLSAHIVYLTO-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.63
Rot. Bonds4

About 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-13-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]-13-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 17021337) has the molecular formula C17H17N7O3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-13-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]-13-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 CID17021337
Molecular FormulaC17H17N7O3S
Molecular Weight399.44 g/mol
Exact Mass399.11
IUPAC Name4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-13-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)CC(C)CC5)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N7O3S/c1-9-3-4-10-12(5-9)28-17-14(10)15-19-13(20-23(15)8-18-17)7-22-6-11(24(25)26)16(21-22)27-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyXWMSLSAHIVYLTO-UHFFFAOYSA-N
XLogP2.63
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.63
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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Related Compounds

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
(13S)-4,13-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 919544
(13S)-13-ethyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 51391908
3-(14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)propanoic acid
CID 4885987
4-(3-methoxyphenyl)-13-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 19334746
13-(2-methylbutan-2-yl)-4-[(4-methylpyrazol-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 19573451
13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573462
1-(4-chlorophenyl)-N-[(13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
CID 4898360
13-tert-butyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573502
15-[(2-nitrophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 19573399
(13S)-4-(5-chloro-2-methoxyphenyl)-13-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 26434281
(7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 95787418

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-13-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]-13-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 17021337) is 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-13-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]-13-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]-13-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)CC(C)CC5)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-13-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 XWMSLSAHIVYLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O3S/c1-9-3-4-10-12(5-9)28-17-14(10)15-19-13(20-23(15)8-18-17)7-22-6-11(24(25)26)16(21-22)27-2/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 4-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-13-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]-13-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 399.44 g/mol, XLogP of 2.63, 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]-13-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 17021337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).