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

C30H31N5O3 — CID 24981263

IUPACN-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C30H31N5O3/c1-22-7-6-8-23(19-22)29-27(20-35(32-29)26-9-4-3-5-10-26)30(37)33(2)21-28(36)31-24-11-13-25(14-12-24)34-15-17-38-18-16-34/h3-14,19-20H,15-18,21H2,1-2H3,(H,31,36)
InChIKeyVMPAORGDRPYCFK-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.40
Rot. Bonds7

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

N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 24981263) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
PubChem CID24981263
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC NameN-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C30H31N5O3/c1-22-7-6-8-23(19-22)29-27(20-35(32-29)26-9-4-3-5-10-26)30(37)33(2)21-28(36)31-24-11-13-25(14-12-24)34-15-17-38-18-16-34/h3-14,19-20H,15-18,21H2,1-2H3,(H,31,36)
InChIKeyVMPAORGDRPYCFK-UHFFFAOYSA-N
XLogP4.40
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.40
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 N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide (CID 24981263) is N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide is Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is VMPAORGDRPYCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-22-7-6-8-23(19-22)29-27(20-35(32-29)26-9-4-3-5-10-26)30(37)33(2)21-28(36)31-24-11-13-25(14-12-24)34-15-17-38-18-16-34/h3-14,19-20H,15-18,21H2,1-2H3,(H,31,36).
What are the key properties of N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 24981263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).