methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate

C21H21FN4O3 — CID 174543744

IUPACmethyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(NC(=O)n2ccc(Nc3ccccc3F)n2)cc1
InChIInChI=1S/C21H21FN4O3/c1-29-20(27)8-4-5-15-9-11-16(12-10-15)23-21(28)26-14-13-19(25-26)24-18-7-3-2-6-17(18)22/h2-3,6-7,9-14H,4-5,8H2,1H3,(H,23,28)(H,24,25)
InChIKeyUMFJIOSLSLPROX-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.34
Rot. Bonds7

About methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate

methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate (PubChem CID 174543744) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate
PubChem CID174543744
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Namemethyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(NC(=O)n2ccc(Nc3ccccc3F)n2)cc1
InChIInChI=1S/C21H21FN4O3/c1-29-20(27)8-4-5-15-9-11-16(12-10-15)23-21(28)26-14-13-19(25-26)24-18-7-3-2-6-17(18)22/h2-3,6-7,9-14H,4-5,8H2,1H3,(H,23,28)(H,24,25)
InChIKeyUMFJIOSLSLPROX-UHFFFAOYSA-N
XLogP4.34
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate with MolForge

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Related Compounds

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560409
2-[4-(dimethylamino)phenyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 118560158
2-[4-(dimethylamino)phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 118560322
2-(2-fluorophenyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 134589150
2-[4-(dimethylamino)phenyl]-N-[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrazol-3-yl]acetamide
CID 145964444
2-[4-(dimethylamino)phenyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 145967321
N-(1-benzylpyrazol-3-yl)-2-[4-(dimethylamino)phenyl]acetamide
CID 145973089
2-[4-(dimethylamino)phenyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 145974511
2-[4-(dimethylamino)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 145978657
2-[4-(dimethylamino)phenyl]-N-(1-phenylpyrazol-3-yl)acetamide
CID 145966315
N-[1-[(4-acetamidophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 145966987
N-[2-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-phenylpropanamide
CID 24794340

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate (CID 174543744) is methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate is COC(=O)CCCc1ccc(NC(=O)n2ccc(Nc3ccccc3F)n2)cc1.
What is the InChIKey of methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate?
The InChIKey is UMFJIOSLSLPROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-29-20(27)8-4-5-15-9-11-16(12-10-15)23-21(28)26-14-13-19(25-26)24-18-7-3-2-6-17(18)22/h2-3,6-7,9-14H,4-5,8H2,1H3,(H,23,28)(H,24,25).
What are the key properties of methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate?
methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate has a molecular weight of 396.42 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoate is sourced from PubChem (CID 174543744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).