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

C22H28FN3O6 — CID 141498231

IUPACmethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(Cc2ccccc2F)n1
InChIInChI=1S/C22H28FN3O6/c1-21(2,3)31-19(28)26(20(29)32-22(4,5)6)17-12-16(18(27)30-7)24-25(17)13-14-10-8-9-11-15(14)23/h8-12H,13H2,1-7H3
InChIKeyHCXMNNABWLQXPT-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.53
Rot. Bonds4

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

methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 141498231) has the molecular formula C22H28FN3O6 and a molecular weight of 449.48 g/mol. Its IUPAC name is methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID141498231
Molecular FormulaC22H28FN3O6
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Namemethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(Cc2ccccc2F)n1
InChIInChI=1S/C22H28FN3O6/c1-21(2,3)31-19(28)26(20(29)32-22(4,5)6)17-12-16(18(27)30-7)24-25(17)13-14-10-8-9-11-15(14)23/h8-12H,13H2,1-7H3
InChIKeyHCXMNNABWLQXPT-UHFFFAOYSA-N
XLogP4.53
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
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
methyl 1-[C-(4-fluorophenyl)-N-(2-methylpropyl)carbonimidoyl]-5-methylpyrazole-3-carboxylate
CID 12883477
methyl 1-(N-butyl-C-phenylcarbonimidoyl)-5-methylpyrazole-3-carboxylate
CID 12883480
methyl 5-methyl-1-(C-phenyl-N-prop-2-enylcarbonimidoyl)pyrazole-3-carboxylate
CID 12883499
methyl 5-methyl-1-(C-phenyl-N-propylcarbonimidoyl)pyrazole-3-carboxylate
CID 12883511
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137642527

Frequently Asked Questions

What is the IUPAC name of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate (CID 141498231) is methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(Cc2ccccc2F)n1.
What is the InChIKey of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is HCXMNNABWLQXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O6/c1-21(2,3)31-19(28)26(20(29)32-22(4,5)6)17-12-16(18(27)30-7)24-25(17)13-14-10-8-9-11-15(14)23/h8-12H,13H2,1-7H3.
What are the key properties of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate?
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 141498231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).