N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C30H31FN6O4 — CID 126842928

IUPACN-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCCN1CCN(C(=O)c2cc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccn2)CC1
InChIInChI=1S/C30H31FN6O4/c1-4-35-14-16-36(17-15-35)29(39)25-19-23(12-13-32-25)41-26-11-10-21(18-24(26)31)33-28(38)27-20(2)34(3)37(30(27)40)22-8-6-5-7-9-22/h5-13,18-19H,4,14-17H2,1-3H3,(H,33,38)
InChIKeyUQWYNGLUPIBCGC-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.84
Rot. Bonds7

About N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 126842928) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID126842928
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC NameN-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCCN1CCN(C(=O)c2cc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccn2)CC1
InChIInChI=1S/C30H31FN6O4/c1-4-35-14-16-36(17-15-35)29(39)25-19-23(12-13-32-25)41-26-11-10-21(18-24(26)31)33-28(38)27-20(2)34(3)37(30(27)40)22-8-6-5-7-9-22/h5-13,18-19H,4,14-17H2,1-3H3,(H,33,38)
InChIKeyUQWYNGLUPIBCGC-UHFFFAOYSA-N
XLogP3.84
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 126842928) is N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is CCN1CCN(C(=O)c2cc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccn2)CC1.
What is the InChIKey of N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is UQWYNGLUPIBCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-4-35-14-16-36(17-15-35)29(39)25-19-23(12-13-32-25)41-26-11-10-21(18-24(26)31)33-28(38)27-20(2)34(3)37(30(27)40)22-8-6-5-7-9-22/h5-13,18-19H,4,14-17H2,1-3H3,(H,33,38).
What are the key properties of N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 126842928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).