5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene

C34H45N5O4 — CID 145332683

IUPAC5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene
SMILESCC.CC.COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)cc1.Cc1ccccc1
InChIInChI=1S/C23H25N5O4.C7H8.2C2H6/c1-31-18-5-3-2-4-17(18)23(30)26-12-14-6-8-15(9-7-14)20-19(22(25)29)21(24)28(27-20)16-10-11-32-13-16;1-7-5-3-2-4-6-7;2*1-2/h2-9,16H,10-13,24H2,1H3,(H2,25,29)(H,26,30);2-6H,1H3;2*1-2H3
InChIKeyPUHOYJLOTPSNCX-UHFFFAOYSA-N
MW587.77 g/mol
LogP6.18
Rot. Bonds7

About 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene

5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene (PubChem CID 145332683) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene.

Molecular Properties

Compound Name5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene
PubChem CID145332683
Molecular FormulaC34H45N5O4
Molecular Weight587.77 g/mol
Exact Mass587.35
IUPAC Name5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene
SMILESCC.CC.COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)cc1.Cc1ccccc1
InChIInChI=1S/C23H25N5O4.C7H8.2C2H6/c1-31-18-5-3-2-4-17(18)23(30)26-12-14-6-8-15(9-7-14)20-19(22(25)29)21(24)28(27-20)16-10-11-32-13-16;1-7-5-3-2-4-6-7;2*1-2/h2-9,16H,10-13,24H2,1H3,(H2,25,29)(H,26,30);2-6H,1H3;2*1-2H3
InChIKeyPUHOYJLOTPSNCX-UHFFFAOYSA-N
XLogP6.18
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-cyclobutyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248209
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129247863
5-amino-1-(4-hydroxycyclohexyl)-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163600712
3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene
CID 145332734
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;formaldehyde
CID 145332772
5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 161120119
5-amino-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 129248228
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-[(1S,5R)-1-methyl-3-bicyclo[3.1.0]hexanyl]pyrazole-4-carboxamide
CID 163472130
N-[[4-[4-acetyl-5-amino-1-(oxolan-3-yl)pyrazol-3-yl]-2-fluorophenyl]methyl]-2-methoxybenzamide
CID 155106397
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxamide
CID 129248012
5-amino-1-cyclopentyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]pyrazole-4-carboxamide
CID 129248030
5-amino-3-[2,3-difluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 129248234

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene?
The IUPAC name of 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene (CID 145332683) is 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene.
What is the SMILES notation for 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene?
The canonical SMILES for 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene is CC.CC.COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)cc1.Cc1ccccc1.
What is the InChIKey of 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene?
The InChIKey is PUHOYJLOTPSNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4.C7H8.2C2H6/c1-31-18-5-3-2-4-17(18)23(30)26-12-14-6-8-15(9-7-14)20-19(22(25)29)21(24)28(27-20)16-10-11-32-13-16;1-7-5-3-2-4-6-7;2*1-2/h2-9,16H,10-13,24H2,1H3,(H2,25,29)(H,26,30);2-6H,1H3;2*1-2H3.
What are the key properties of 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene?
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene has a molecular weight of 587.77 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene is sourced from PubChem (CID 145332683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).