N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide

C28H44FN5O — CID 46080667

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)CC(C)(C)C
InChIInChI=1S/C28H44FN5O/c1-8-14-33(26(35)19-28(5,6)7)20-24-25(9-2)30-34(23-12-10-22(29)11-13-23)27(24)32-17-15-31(16-18-32)21(3)4/h10-13,21H,8-9,14-20H2,1-7H3
InChIKeyNMNUEHWOTTYDTJ-UHFFFAOYSA-N
MW485.69 g/mol
LogP5.28
Rot. Bonds9

About N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide (PubChem CID 46080667) has the molecular formula C28H44FN5O and a molecular weight of 485.69 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide
PubChem CID46080667
Molecular FormulaC28H44FN5O
Molecular Weight485.69 g/mol
Exact Mass485.35
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)CC(C)(C)C
InChIInChI=1S/C28H44FN5O/c1-8-14-33(26(35)19-28(5,6)7)20-24-25(9-2)30-34(23-12-10-22(29)11-13-23)27(24)32-17-15-31(16-18-32)21(3)4/h10-13,21H,8-9,14-20H2,1-7H3
InChIKeyNMNUEHWOTTYDTJ-UHFFFAOYSA-N
XLogP5.28
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide (CID 46080667) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide?
The InChIKey is NMNUEHWOTTYDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FN5O/c1-8-14-33(26(35)19-28(5,6)7)20-24-25(9-2)30-34(23-12-10-22(29)11-13-23)27(24)32-17-15-31(16-18-32)21(3)4/h10-13,21H,8-9,14-20H2,1-7H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide has a molecular weight of 485.69 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide is sourced from PubChem (CID 46080667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).