1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole

C33H35N7O — CID 129025066

IUPAC1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole
SMILESC=C(OCC)c1cnn(-c2cccc(-c3cccc(-n4ncc5c4C(C)(C)CC5)c3)c2)c1[C@@H]1CC1c1cn(C)nn1
InChIInChI=1S/C33H35N7O/c1-6-41-21(2)29-19-35-39(31(29)28-17-27(28)30-20-38(5)37-36-30)25-11-7-9-22(15-25)23-10-8-12-26(16-23)40-32-24(18-34-40)13-14-33(32,3)4/h7-12,15-16,18-20,27-28H,2,6,13-14,17H2,1,3-5H3/t27?,28-/m1/s1
InChIKeyWHDSIFSERUUIJJ-PLYLYKGUSA-N
MW545.69 g/mol
LogP6.36
Rot. Bonds8

About 1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole

1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole (PubChem CID 129025066) has the molecular formula C33H35N7O and a molecular weight of 545.69 g/mol. Its IUPAC name is 1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole
PubChem CID129025066
Molecular FormulaC33H35N7O
Molecular Weight545.69 g/mol
Exact Mass545.29
IUPAC Name1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole
SMILESC=C(OCC)c1cnn(-c2cccc(-c3cccc(-n4ncc5c4C(C)(C)CC5)c3)c2)c1[C@@H]1CC1c1cn(C)nn1
InChIInChI=1S/C33H35N7O/c1-6-41-21(2)29-19-35-39(31(29)28-17-27(28)30-20-38(5)37-36-30)25-11-7-9-22(15-25)23-10-8-12-26(16-23)40-32-24(18-34-40)13-14-33(32,3)4/h7-12,15-16,18-20,27-28H,2,6,13-14,17H2,1,3-5H3/t27?,28-/m1/s1
InChIKeyWHDSIFSERUUIJJ-PLYLYKGUSA-N
XLogP6.36
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole?
The IUPAC name of 1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole (CID 129025066) is 1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole.
What is the SMILES notation for 1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole?
The canonical SMILES for 1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole is C=C(OCC)c1cnn(-c2cccc(-c3cccc(-n4ncc5c4C(C)(C)CC5)c3)c2)c1[C@@H]1CC1c1cn(C)nn1.
What is the InChIKey of 1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole?
The InChIKey is WHDSIFSERUUIJJ-PLYLYKGUSA-N. The full InChI is InChI=1S/C33H35N7O/c1-6-41-21(2)29-19-35-39(31(29)28-17-27(28)30-20-38(5)37-36-30)25-11-7-9-22(15-25)23-10-8-12-26(16-23)40-32-24(18-34-40)13-14-33(32,3)4/h7-12,15-16,18-20,27-28H,2,6,13-14,17H2,1,3-5H3/t27?,28-/m1/s1.
What are the key properties of 1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole?
1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole has a molecular weight of 545.69 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole is sourced from PubChem (CID 129025066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).