2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide

C29H29FN4O3 — CID 1056479

IUPAC2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C29H29FN4O3/c1-4-18-33(29(36)24-12-8-9-13-25(24)30)19-26(35)31-28-27(21-10-6-5-7-11-21)20(2)32-34(28)22-14-16-23(37-3)17-15-22/h5-17H,4,18-19H2,1-3H3,(H,31,35)
InChIKeyBVBNVRHVDJQIQY-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.49
Rot. Bonds9

About 2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide

2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 1056479) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
PubChem CID1056479
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C29H29FN4O3/c1-4-18-33(29(36)24-12-8-9-13-25(24)30)19-26(35)31-28-27(21-10-6-5-7-11-21)20(2)32-34(28)22-14-16-23(37-3)17-15-22/h5-17H,4,18-19H2,1-3H3,(H,31,35)
InChIKeyBVBNVRHVDJQIQY-UHFFFAOYSA-N
XLogP5.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide (CID 1056479) is 2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide?
The InChIKey is BVBNVRHVDJQIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-4-18-33(29(36)24-12-8-9-13-25(24)30)19-26(35)31-28-27(21-10-6-5-7-11-21)20(2)32-34(28)22-14-16-23(37-3)17-15-22/h5-17H,4,18-19H2,1-3H3,(H,31,35).
What are the key properties of 2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide?
2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 500.57 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 1056479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).