2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

C30H32FN5O3 — CID 4526443

IUPAC2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C30H32FN5O3/c1-3-5-19-35(30(38)32-24-13-17-26(18-14-24)39-4-2)21-29(37)33-28-20-27(22-9-7-6-8-10-22)34-36(28)25-15-11-23(31)12-16-25/h6-18,20H,3-5,19,21H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyMHFVKUCPIOPXLM-UHFFFAOYSA-N
MW529.62 g/mol
LogP6.35
Rot. Bonds11

About 2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 4526443) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID4526443
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC Name2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C30H32FN5O3/c1-3-5-19-35(30(38)32-24-13-17-26(18-14-24)39-4-2)21-29(37)33-28-20-27(22-9-7-6-8-10-22)34-36(28)25-15-11-23(31)12-16-25/h6-18,20H,3-5,19,21H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyMHFVKUCPIOPXLM-UHFFFAOYSA-N
XLogP6.35
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
CID 10972838
4-(3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 16026224
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-p-tolyloxy-phenyl)-urea
CID 44286077
N-(4-ethoxyphenyl)-2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetamide
CID 16026211
2-[1-(3-chloro-2-methylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]-N-(4-ethoxyphenyl)acetamide
CID 16026255
2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 16026527
N-[3-(2-fluorophenyl)-1-phenyl-1H-pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 16030775
N-(4-methoxyphenyl)-2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetamide
CID 16034524
3-{3,5-Dimethyl-1-[6-(piperidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}-N-(4-ethoxyphenyl)propanamide
CID 20946912
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide
CID 42733093
1-[4-(4-Benzyloxy-phenoxy)-phenyl]-3-(5-tert-butyl-2-methyl-2H-pyrazol-3-yl)-urea
CID 44286078
N-(4-{4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-phenoxy}-phenyl)-propionamide
CID 44286325

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 4526443) is 2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccc(OCC)cc1.
What is the InChIKey of 2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is MHFVKUCPIOPXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-3-5-19-35(30(38)32-24-13-17-26(18-14-24)39-4-2)21-29(37)33-28-20-27(22-9-7-6-8-10-22)34-36(28)25-15-11-23(31)12-16-25/h6-18,20H,3-5,19,21H2,1-2H3,(H,32,38)(H,33,37).
What are the key properties of 2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 529.62 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(4-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 4526443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).