methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate

C28H33N5O7 — CID 57327718

IUPACmethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C28H33N5O7/c1-27(2,3)39-25(36)30-18-10-8-17(9-11-18)29-23(34)22-16-21(24(35)38-7)32-33(22)20-14-12-19(13-15-20)31-26(37)40-28(4,5)6/h8-16H,1-7H3,(H,29,34)(H,30,36)(H,31,37)
InChIKeyAKJQGHSOLYQSEG-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.61
Rot. Bonds6

About methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate

methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate (PubChem CID 57327718) has the molecular formula C28H33N5O7 and a molecular weight of 551.60 g/mol. Its IUPAC name is methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate
PubChem CID57327718
Molecular FormulaC28H33N5O7
Molecular Weight551.60 g/mol
Exact Mass551.24
IUPAC Namemethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C28H33N5O7/c1-27(2,3)39-25(36)30-18-10-8-17(9-11-18)29-23(34)22-16-21(24(35)38-7)32-33(22)20-14-12-19(13-15-20)31-26(37)40-28(4,5)6/h8-16H,1-7H3,(H,29,34)(H,30,36)(H,31,37)
InChIKeyAKJQGHSOLYQSEG-UHFFFAOYSA-N
XLogP5.61
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]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

dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate
CID 22318594
tert-butyl N-[4-(1,3-oxazole-4-carbonylamino)phenyl]carbamate
CID 137320728
tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate
CID 166190455
methyl 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]phenyl]imidazole-2-carboxylate
CID 67253107
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-2-carboxylate
CID 170622859
1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid
CID 58408799
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl 3-[(5-fluoro-3-pyridinyl)carbamoyl]-1-phenylpyrazole-5-carboxylate
CID 166217382
tert-butyl N-[4-(triazol-1-yl)phenyl]carbamate
CID 67962185
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
methyl 8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate
CID 91500464

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate (CID 57327718) is methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate is COC(=O)c1cc(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate?
The InChIKey is AKJQGHSOLYQSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O7/c1-27(2,3)39-25(36)30-18-10-8-17(9-11-18)29-23(34)22-16-21(24(35)38-7)32-33(22)20-14-12-19(13-15-20)31-26(37)40-28(4,5)6/h8-16H,1-7H3,(H,29,34)(H,30,36)(H,31,37).
What are the key properties of methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate?
methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate has a molecular weight of 551.60 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate is sourced from PubChem (CID 57327718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).