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

C22H27N7O2S — CID 19573559

IUPAC13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1cc([N+](=O)[O-])nn1CC(C)c1nc2c3c4c(sc3ncn2n1)CC(C(C)(C)C)CC4
InChIInChI=1S/C22H27N7O2S/c1-12(10-27-13(2)8-17(25-27)29(30)31)19-24-20-18-15-7-6-14(22(3,4)5)9-16(15)32-21(18)23-11-28(20)26-19/h8,11-12,14H,6-7,9-10H2,1-5H3
InChIKeyIICUMBACZANCEB-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.71
Rot. Bonds4

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

13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-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 19573559) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-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 Name13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID19573559
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1cc([N+](=O)[O-])nn1CC(C)c1nc2c3c4c(sc3ncn2n1)CC(C(C)(C)C)CC4
InChIInChI=1S/C22H27N7O2S/c1-12(10-27-13(2)8-17(25-27)29(30)31)19-24-20-18-15-7-6-14(22(3,4)5)9-16(15)32-21(18)23-11-28(20)26-19/h8,11-12,14H,6-7,9-10H2,1-5H3
InChIKeyIICUMBACZANCEB-UHFFFAOYSA-N
XLogP4.71
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.71
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

[(13S)-13-tert-butyl-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]-(4-methylpiperazin-1-yl)methanone
CID 2038463
(13-tert-butyl-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)-(4-ethylpiperazin-1-yl)methanone
CID 4895975
(13R)-13-tert-butyl-4-[(4-methylphenoxy)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 2002516
13-(2-methylbutan-2-yl)-4-[1-(4-methylpyrazol-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 19573449
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
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
(13R)-13-tert-butyl-4-[(2-methylphenoxy)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 2026256
13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4973233
13-tert-butyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 17022061
4-[1-(4-bromopyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573487
(13S)-13-tert-butyl-N-(2-morpholin-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2028040
13-tert-butyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 3318317

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-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 13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 19573559) is 13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-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 13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-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 13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1cc([N+](=O)[O-])nn1CC(C)c1nc2c3c4c(sc3ncn2n1)CC(C(C)(C)C)CC4.
What is the InChIKey of 13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-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 IICUMBACZANCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-12(10-27-13(2)8-17(25-27)29(30)31)19-24-20-18-15-7-6-14(22(3,4)5)9-16(15)32-21(18)23-11-28(20)26-19/h8,11-12,14H,6-7,9-10H2,1-5H3.
What are the key properties of 13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-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 453.57 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-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 19573559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).