methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate

C19H18FN5O3 — CID 168549329

IUPACmethyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OCc2cnn(C)c2C)c(F)c1
InChIInChI=1S/C19H18FN5O3/c1-11-13(8-23-24(11)2)10-28-16-5-4-14(6-15(16)20)25-9-12(7-21)17(22)18(25)19(26)27-3/h4-6,8-9H,10,22H2,1-3H3
InChIKeyMAGPIKKQQWQXBH-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.48
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate (PubChem CID 168549329) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate
PubChem CID168549329
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OCc2cnn(C)c2C)c(F)c1
InChIInChI=1S/C19H18FN5O3/c1-11-13(8-23-24(11)2)10-28-16-5-4-14(6-15(16)20)25-9-12(7-21)17(22)18(25)19(26)27-3/h4-6,8-9H,10,22H2,1-3H3
InChIKeyMAGPIKKQQWQXBH-UHFFFAOYSA-N
XLogP2.48
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549781
methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168546827
methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
CID 168548303
methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate
CID 168547089
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
CID 168548314
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-[4-fluoro-3-(methylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168549146
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548317

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate (CID 168549329) is methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(OCc2cnn(C)c2C)c(F)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate?
The InChIKey is MAGPIKKQQWQXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c1-11-13(8-23-24(11)2)10-28-16-5-4-14(6-15(16)20)25-9-12(7-21)17(22)18(25)19(26)27-3/h4-6,8-9H,10,22H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate has a molecular weight of 383.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).