ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate

C23H30FN3O6 — CID 118971490

IUPACethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(Cc2ccccc2F)n1
InChIInChI=1S/C23H30FN3O6/c1-8-31-19(28)17-13-18(26(25-17)14-15-11-9-10-12-16(15)24)27(20(29)32-22(2,3)4)21(30)33-23(5,6)7/h9-13H,8,14H2,1-7H3
InChIKeyXNDVNGOOQPWMEJ-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.92
Rot. Bonds5

About ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate

ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 118971490) has the molecular formula C23H30FN3O6 and a molecular weight of 463.51 g/mol. Its IUPAC name is ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID118971490
Molecular FormulaC23H30FN3O6
Molecular Weight463.51 g/mol
Exact Mass463.21
IUPAC Nameethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(Cc2ccccc2F)n1
InChIInChI=1S/C23H30FN3O6/c1-8-31-19(28)17-13-18(26(25-17)14-15-11-9-10-12-16(15)24)27(20(29)32-22(2,3)4)21(30)33-23(5,6)7/h9-13H,8,14H2,1-7H3
InChIKeyXNDVNGOOQPWMEJ-UHFFFAOYSA-N
XLogP4.92
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137634289
Ethyl 1-[(4-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137636040
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137639960
Ethyl 1-[(2-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137642005
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137659956
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
Ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2883968
methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate
CID 12883477
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137642527
Methyl 3-{[(benzyloxy)carbonyl]amino}-1-methyl-1H-pyrazole-5-carboxylate
CID 14266058

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate (CID 118971490) is ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(Cc2ccccc2F)n1.
What is the InChIKey of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is XNDVNGOOQPWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O6/c1-8-31-19(28)17-13-18(26(25-17)14-15-11-9-10-12-16(15)24)27(20(29)32-22(2,3)4)21(30)33-23(5,6)7/h9-13H,8,14H2,1-7H3.
What are the key properties of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 118971490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).