methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate

C23H16F3N5O2 — CID 168550351

IUPACmethyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H16F3N5O2/c1-33-22(32)21-20(28)15(12-27)13-30(21)16-9-7-14(8-10-16)18-11-19(23(24,25)26)29-31(18)17-5-3-2-4-6-17/h2-11,13H,28H2,1H3
InChIKeyWNPLPPCRYSVSBK-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.59
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate (PubChem CID 168550351) has the molecular formula C23H16F3N5O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate
PubChem CID168550351
Molecular FormulaC23H16F3N5O2
Molecular Weight451.41 g/mol
Exact Mass451.13
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H16F3N5O2/c1-33-22(32)21-20(28)15(12-27)13-30(21)16-9-7-14(8-10-16)18-11-19(23(24,25)26)29-31(18)17-5-3-2-4-6-17/h2-11,13H,28H2,1H3
InChIKeyWNPLPPCRYSVSBK-UHFFFAOYSA-N
XLogP4.59
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645785
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate
CID 168547819
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549781
methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546636
methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549528

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate (CID 168550351) is methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate?
The InChIKey is WNPLPPCRYSVSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2/c1-33-22(32)21-20(28)15(12-27)13-30(21)16-9-7-14(8-10-16)18-11-19(23(24,25)26)29-31(18)17-5-3-2-4-6-17/h2-11,13H,28H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate has a molecular weight of 451.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168550351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).