methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate

C18H16F2N4O3 — CID 86207143

IUPACmethyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cnn(-c2ccc(F)cc2F)c1-n1cccc1
InChIInChI=1S/C18H16F2N4O3/c1-27-16(25)6-7-21-17(26)13-11-22-24(18(13)23-8-2-3-9-23)15-5-4-12(19)10-14(15)20/h2-5,8-11H,6-7H2,1H3,(H,21,26)
InChIKeyAIWVXCXNTFMTNW-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.23
Rot. Bonds6

About methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate

methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate (PubChem CID 86207143) has the molecular formula C18H16F2N4O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate
PubChem CID86207143
Molecular FormulaC18H16F2N4O3
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Namemethyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cnn(-c2ccc(F)cc2F)c1-n1cccc1
InChIInChI=1S/C18H16F2N4O3/c1-27-16(25)6-7-21-17(26)13-11-22-24(18(13)23-8-2-3-9-23)15-5-4-12(19)10-14(15)20/h2-5,8-11H,6-7H2,1H3,(H,21,26)
InChIKeyAIWVXCXNTFMTNW-UHFFFAOYSA-N
XLogP2.23
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]butanoate
CID 39642778
1-(2,4-difluorophenyl)-N-pyridin-3-yl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51052884
1-(2,4-difluorophenyl)-N-(3-methyl-2-pyridinyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51055137
N-benzyl-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46585795
azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 86206810
1-(2-fluorophenyl)-5-pyrrol-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 39628848
N-(2,5-difluorophenyl)-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 43059423
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915321
N-butyl-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915300
N-(cyclobutylmethyl)-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 33383595
N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 39638732
1-(4-fluorophenyl)-N-(3-phenylpropyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915284

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate (CID 86207143) is methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cnn(-c2ccc(F)cc2F)c1-n1cccc1.
What is the InChIKey of methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate?
The InChIKey is AIWVXCXNTFMTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3/c1-27-16(25)6-7-21-17(26)13-11-22-24(18(13)23-8-2-3-9-23)15-5-4-12(19)10-14(15)20/h2-5,8-11H,6-7H2,1H3,(H,21,26).
What are the key properties of methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate?
methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate has a molecular weight of 374.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 86207143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).