1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide

C30H30FN5O3 — CID 24981575

IUPAC1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C30H30FN5O3/c1-21-3-5-22(6-4-21)29-27(19-36(33-29)26-11-7-23(31)8-12-26)30(38)34(2)20-28(37)32-24-9-13-25(14-10-24)35-15-17-39-18-16-35/h3-14,19H,15-18,20H2,1-2H3,(H,32,37)
InChIKeyZLYPTGBYMDMYPC-UHFFFAOYSA-N
MW527.60 g/mol
LogP4.53
Rot. Bonds7

About 1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide

1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide (PubChem CID 24981575) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide
PubChem CID24981575
Molecular FormulaC30H30FN5O3
Molecular Weight527.60 g/mol
Exact Mass527.23
IUPAC Name1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C30H30FN5O3/c1-21-3-5-22(6-4-21)29-27(19-36(33-29)26-11-7-23(31)8-12-26)30(38)34(2)20-28(37)32-24-9-13-25(14-10-24)35-15-17-39-18-16-35/h3-14,19H,15-18,20H2,1-2H3,(H,32,37)
InChIKeyZLYPTGBYMDMYPC-UHFFFAOYSA-N
XLogP4.53
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide (CID 24981575) is 1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide is Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The InChIKey is ZLYPTGBYMDMYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-21-3-5-22(6-4-21)29-27(19-36(33-29)26-11-7-23(31)8-12-26)30(38)34(2)20-28(37)32-24-9-13-25(14-10-24)35-15-17-39-18-16-35/h3-14,19H,15-18,20H2,1-2H3,(H,32,37).
What are the key properties of 1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methyl-3-(4-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 24981575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).