5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide

C24H27N5O3 — CID 161120119

IUPAC5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C24H27N5O3/c1-15-4-2-3-5-19(15)24(31)27-14-16-6-8-17(9-7-16)21-20(23(26)30)22(25)29(28-21)18-10-12-32-13-11-18/h2-9,18H,10-14,25H2,1H3,(H2,26,30)(H,27,31)
InChIKeyWMTLLVHPLOGSGA-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.82
Rot. Bonds6

About 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide

5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide (PubChem CID 161120119) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
PubChem CID161120119
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C24H27N5O3/c1-15-4-2-3-5-19(15)24(31)27-14-16-6-8-17(9-7-16)21-20(23(26)30)22(25)29(28-21)18-10-12-32-13-11-18/h2-9,18H,10-14,25H2,1H3,(H2,26,30)(H,27,31)
InChIKeyWMTLLVHPLOGSGA-UHFFFAOYSA-N
XLogP2.82
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide (CID 161120119) is 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The InChIKey is WMTLLVHPLOGSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-15-4-2-3-5-19(15)24(31)27-14-16-6-8-17(9-7-16)21-20(23(26)30)22(25)29(28-21)18-10-12-32-13-11-18/h2-9,18H,10-14,25H2,1H3,(H2,26,30)(H,27,31).
What are the key properties of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 161120119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).