N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C33H33N5O4 — CID 90256822

IUPACN-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3)c2)cc1
InChIInChI=1S/C33H33N5O4/c1-21-29(32(40)38(26-8-6-5-7-9-26)37(21)20-33(2,3)41)31(39)36-25-14-10-23(11-15-25)28-18-24(19-35-30(28)34)22-12-16-27(42-4)17-13-22/h5-19,41H,20H2,1-4H3,(H2,34,35)(H,36,39)
InChIKeyLSJDPGLHDAWQLL-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.29
Rot. Bonds8

About N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 90256822) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID90256822
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC NameN-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3)c2)cc1
InChIInChI=1S/C33H33N5O4/c1-21-29(32(40)38(26-8-6-5-7-9-26)37(21)20-33(2,3)41)31(39)36-25-14-10-23(11-15-25)28-18-24(19-35-30(28)34)22-12-16-27(42-4)17-13-22/h5-19,41H,20H2,1-4H3,(H2,34,35)(H,36,39)
InChIKeyLSJDPGLHDAWQLL-UHFFFAOYSA-N
XLogP5.29
TPSA124.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 90256822) is N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3)c2)cc1.
What is the InChIKey of N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is LSJDPGLHDAWQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-21-29(32(40)38(26-8-6-5-7-9-26)37(21)20-33(2,3)41)31(39)36-25-14-10-23(11-15-25)28-18-24(19-35-30(28)34)22-12-16-27(42-4)17-13-22/h5-19,41H,20H2,1-4H3,(H2,34,35)(H,36,39).
What are the key properties of N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 90256822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).