tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate

C24H34N4O3 — CID 60618923

IUPACtert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate
SMILESCc1ccccc1-n1nc(C(=O)N(CCN(C)C)CC(=O)OC(C)(C)C)c2c1CCC2
InChIInChI=1S/C24H34N4O3/c1-17-10-7-8-12-19(17)28-20-13-9-11-18(20)22(25-28)23(30)27(15-14-26(5)6)16-21(29)31-24(2,3)4/h7-8,10,12H,9,11,13-16H2,1-6H3
InChIKeyLPXNIWKEVFZVRF-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.01
Rot. Bonds7

About tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate

tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate (PubChem CID 60618923) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate
PubChem CID60618923
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Nametert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate
SMILESCc1ccccc1-n1nc(C(=O)N(CCN(C)C)CC(=O)OC(C)(C)C)c2c1CCC2
InChIInChI=1S/C24H34N4O3/c1-17-10-7-8-12-19(17)28-20-13-9-11-18(20)22(25-28)23(30)27(15-14-26(5)6)16-21(29)31-24(2,3)4/h7-8,10,12H,9,11,13-16H2,1-6H3
InChIKeyLPXNIWKEVFZVRF-UHFFFAOYSA-N
XLogP3.01
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate (CID 60618923) is tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate is Cc1ccccc1-n1nc(C(=O)N(CCN(C)C)CC(=O)OC(C)(C)C)c2c1CCC2.
What is the InChIKey of tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate?
The InChIKey is LPXNIWKEVFZVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-17-10-7-8-12-19(17)28-20-13-9-11-18(20)22(25-28)23(30)27(15-14-26(5)6)16-21(29)31-24(2,3)4/h7-8,10,12H,9,11,13-16H2,1-6H3.
What are the key properties of tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate?
tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate has a molecular weight of 426.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate is sourced from PubChem (CID 60618923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).