N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide

C21H22N6O2 — CID 58081309

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(OCC#N)cc2)c1
InChIInChI=1S/C21H22N6O2/c1-14-9-20(23)26-15(2)19(14)11-24-21(28)17-10-25-27(13-17)12-16-3-5-18(6-4-16)29-8-7-22/h3-6,9-10,13H,8,11-12H2,1-2H3,(H2,23,26)(H,24,28)
InChIKeyCWYCUONCOWMQFA-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.36
Rot. Bonds7

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 58081309) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID58081309
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(OCC#N)cc2)c1
InChIInChI=1S/C21H22N6O2/c1-14-9-20(23)26-15(2)19(14)11-24-21(28)17-10-25-27(13-17)12-16-3-5-18(6-4-16)29-8-7-22/h3-6,9-10,13H,8,11-12H2,1-2H3,(H2,23,26)(H,24,28)
InChIKeyCWYCUONCOWMQFA-UHFFFAOYSA-N
XLogP2.36
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide (CID 58081309) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(OCC#N)cc2)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is CWYCUONCOWMQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14-9-20(23)26-15(2)19(14)11-24-21(28)17-10-25-27(13-17)12-16-3-5-18(6-4-16)29-8-7-22/h3-6,9-10,13H,8,11-12H2,1-2H3,(H2,23,26)(H,24,28).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58081309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).