3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene

C27H33N5O4 — CID 145332734

IUPAC3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene
SMILESC=CC.CNc1c(C(N)=O)c(-c2ccc(CNC(=O)c3ccccc3OC)cc2)nn1C1CCOC1
InChIInChI=1S/C24H27N5O4.C3H6/c1-26-23-20(22(25)30)21(28-29(23)17-11-12-33-14-17)16-9-7-15(8-10-16)13-27-24(31)18-5-3-4-6-19(18)32-2;1-3-2/h3-10,17,26H,11-14H2,1-2H3,(H2,25,30)(H,27,31);3H,1H2,2H3
InChIKeyNXDCTRBTQBCBHK-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.78
Rot. Bonds8

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

3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene (PubChem CID 145332734) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene.

Molecular Properties

Compound Name3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene
PubChem CID145332734
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene
SMILESC=CC.CNc1c(C(N)=O)c(-c2ccc(CNC(=O)c3ccccc3OC)cc2)nn1C1CCOC1
InChIInChI=1S/C24H27N5O4.C3H6/c1-26-23-20(22(25)30)21(28-29(23)17-11-12-33-14-17)16-9-7-15(8-10-16)13-27-24(31)18-5-3-4-6-19(18)32-2;1-3-2/h3-10,17,26H,11-14H2,1-2H3,(H2,25,30)(H,27,31);3H,1H2,2H3
InChIKeyNXDCTRBTQBCBHK-UHFFFAOYSA-N
XLogP3.78
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene
CID 145332683
N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358456
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;formaldehyde
CID 145332772
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
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
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxamide
CID 129248012
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
N-[[4-[4-acetyl-5-amino-1-(oxolan-3-yl)pyrazol-3-yl]-2-fluorophenyl]methyl]-2-methoxybenzamide
CID 155106397
N-[[4-[5-amino-4-cyano-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358779

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene?
The IUPAC name of 3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene (CID 145332734) is 3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene.
What is the SMILES notation for 3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene?
The canonical SMILES for 3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene is C=CC.CNc1c(C(N)=O)c(-c2ccc(CNC(=O)c3ccccc3OC)cc2)nn1C1CCOC1.
What is the InChIKey of 3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene?
The InChIKey is NXDCTRBTQBCBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4.C3H6/c1-26-23-20(22(25)30)21(28-29(23)17-11-12-33-14-17)16-9-7-15(8-10-16)13-27-24(31)18-5-3-4-6-19(18)32-2;1-3-2/h3-10,17,26H,11-14H2,1-2H3,(H2,25,30)(H,27,31);3H,1H2,2H3.
What are the key properties of 3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene?
3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene has a molecular weight of 491.59 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene is sourced from PubChem (CID 145332734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).