N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide

C25H27N5O3 — CID 137358456

IUPACN-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCNc1c(C#N)c(-c2ccc(CNC(=O)c3ccccc3OC)cc2)nn1C1CCOCC1
InChIInChI=1S/C25H27N5O3/c1-27-24-21(15-26)23(29-30(24)19-11-13-33-14-12-19)18-9-7-17(8-10-18)16-28-25(31)20-5-3-4-6-22(20)32-2/h3-10,19,27H,11-14,16H2,1-2H3,(H,28,31)
InChIKeyDGCWNDAPHOTBKM-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.75
Rot. Bonds7

About N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide

N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 137358456) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
PubChem CID137358456
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCNc1c(C#N)c(-c2ccc(CNC(=O)c3ccccc3OC)cc2)nn1C1CCOCC1
InChIInChI=1S/C25H27N5O3/c1-27-24-21(15-26)23(29-30(24)19-11-13-33-14-12-19)18-9-7-17(8-10-18)16-28-25(31)20-5-3-4-6-22(20)32-2/h3-10,19,27H,11-14,16H2,1-2H3,(H,28,31)
InChIKeyDGCWNDAPHOTBKM-UHFFFAOYSA-N
XLogP3.75
TPSA101.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-(methylamino)-1-(oxolan-3-yl)pyrazole-4-carboxamide;prop-1-ene
CID 145332734
N-[[4-[5-amino-4-cyano-1-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358783
N-[[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-3-fluorophenyl]methyl]-2-methoxybenzamide
CID 137358739
N-[[4-[5-amino-4-cyano-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358779
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene
CID 145332683
N-[[4-[5-amino-4-cyano-1-[(3R)-oxan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358646
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
N-[[4-[5-amino-4-cyano-1-[1-(oxan-4-yl)ethyl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358593
5-amino-1-(4-hydroxycyclohexyl)-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163600712
N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358824
N-[[4-[4-amino-1-(4-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 137358456) is N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide is CNc1c(C#N)c(-c2ccc(CNC(=O)c3ccccc3OC)cc2)nn1C1CCOCC1.
What is the InChIKey of N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is DGCWNDAPHOTBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-27-24-21(15-26)23(29-30(24)19-11-13-33-14-12-19)18-9-7-17(8-10-18)16-28-25(31)20-5-3-4-6-22(20)32-2/h3-10,19,27H,11-14,16H2,1-2H3,(H,28,31).
What are the key properties of N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 445.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-cyano-5-(methylamino)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 137358456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).