3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole

C60H72N8O4 — CID 102233361

IUPAC3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole
SMILESCCCOc1c2cc(-c3c(C)n[nH]c3C)cc1Cc1cc(-c3c(C)n[nH]c3C)cc(c1OCCC)Cc1cc(-c3c(C)n[nH]c3C)cc(c1OCCC)Cc1cc(-c3c(C)n[nH]c3C)cc(c1OCCC)C2
InChIInChI=1S/C60H72N8O4/c1-13-17-69-57-45-21-41(53-33(5)61-62-34(53)6)22-46(57)30-48-24-43(55-37(9)65-66-38(55)10)26-50(59(48)71-19-15-3)32-52-28-44(56-39(11)67-68-40(56)12)27-51(60(52)72-20-16-4)31-49-25-42(54-35(7)63-64-36(54)8)23-47(29-45)58(49)70-18-14-2/h21-28H,13-20,29-32H2,1-12H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeySLPNVWACKXHSSC-UHFFFAOYSA-N
MW969.29 g/mol
LogP13.55
Rot. Bonds16

About 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole

3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole (PubChem CID 102233361) has the molecular formula C60H72N8O4 and a molecular weight of 969.29 g/mol. Its IUPAC name is 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole
PubChem CID102233361
Molecular FormulaC60H72N8O4
Molecular Weight969.29 g/mol
Exact Mass968.57
IUPAC Name3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole
SMILESCCCOc1c2cc(-c3c(C)n[nH]c3C)cc1Cc1cc(-c3c(C)n[nH]c3C)cc(c1OCCC)Cc1cc(-c3c(C)n[nH]c3C)cc(c1OCCC)Cc1cc(-c3c(C)n[nH]c3C)cc(c1OCCC)C2
InChIInChI=1S/C60H72N8O4/c1-13-17-69-57-45-21-41(53-33(5)61-62-34(53)6)22-46(57)30-48-24-43(55-37(9)65-66-38(55)10)26-50(59(48)71-19-15-3)32-52-28-44(56-39(11)67-68-40(56)12)27-51(60(52)72-20-16-4)31-49-25-42(54-35(7)63-64-36(54)8)23-47(29-45)58(49)70-18-14-2/h21-28H,13-20,29-32H2,1-12H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeySLPNVWACKXHSSC-UHFFFAOYSA-N
XLogP13.55
TPSA151.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.29
LogP ≤ 513.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole (CID 102233361) is 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole is CCCOc1c2cc(-c3c(C)n[nH]c3C)cc1Cc1cc(-c3c(C)n[nH]c3C)cc(c1OCCC)Cc1cc(-c3c(C)n[nH]c3C)cc(c1OCCC)Cc1cc(-c3c(C)n[nH]c3C)cc(c1OCCC)C2.
What is the InChIKey of 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole?
The InChIKey is SLPNVWACKXHSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N8O4/c1-13-17-69-57-45-21-41(53-33(5)61-62-34(53)6)22-46(57)30-48-24-43(55-37(9)65-66-38(55)10)26-50(59(48)71-19-15-3)32-52-28-44(56-39(11)67-68-40(56)12)27-51(60(52)72-20-16-4)31-49-25-42(54-35(7)63-64-36(54)8)23-47(29-45)58(49)70-18-14-2/h21-28H,13-20,29-32H2,1-12H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68).
What are the key properties of 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole?
3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole has a molecular weight of 969.29 g/mol, XLogP of 13.55, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole is sourced from PubChem (CID 102233361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).