N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide

C32H33F3N6O4 — CID 16746087

IUPACN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C4=NN(c5ccccc5)C(=O)C4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H33F3N6O4/c1-3-39-11-13-40(14-12-39)20-21-9-10-23(18-27(21)32(33,34)35)36-30(43)22-15-24(17-26(16-22)45-2)37-31(44)28-19-29(42)41(38-28)25-7-5-4-6-8-25/h4-10,15-18H,3,11-14,19-20H2,1-2H3,(H,36,43)(H,37,44)
InChIKeyKEGOUFLTYQEUOW-UHFFFAOYSA-N
MW622.65 g/mol
LogP4.84
Rot. Bonds9

About N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide (PubChem CID 16746087) has the molecular formula C32H33F3N6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
PubChem CID16746087
Molecular FormulaC32H33F3N6O4
Molecular Weight622.65 g/mol
Exact Mass622.25
IUPAC NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C4=NN(c5ccccc5)C(=O)C4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H33F3N6O4/c1-3-39-11-13-40(14-12-39)20-21-9-10-23(18-27(21)32(33,34)35)36-30(43)22-15-24(17-26(16-22)45-2)37-31(44)28-19-29(42)41(38-28)25-7-5-4-6-8-25/h4-10,15-18H,3,11-14,19-20H2,1-2H3,(H,36,43)(H,37,44)
InChIKeyKEGOUFLTYQEUOW-UHFFFAOYSA-N
XLogP4.84
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.65
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide (CID 16746087) is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C4=NN(c5ccccc5)C(=O)C4)cc(OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?
The InChIKey is KEGOUFLTYQEUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O4/c1-3-39-11-13-40(14-12-39)20-21-9-10-23(18-27(21)32(33,34)35)36-30(43)22-15-24(17-26(16-22)45-2)37-31(44)28-19-29(42)41(38-28)25-7-5-4-6-8-25/h4-10,15-18H,3,11-14,19-20H2,1-2H3,(H,36,43)(H,37,44).
What are the key properties of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?
N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide has a molecular weight of 622.65 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 16746087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).