N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C26H30N6O — CID 86290482

IUPACN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)cn3)cc2)c1
InChIInChI=1S/C26H30N6O/c1-18-11-29-31(14-18)15-21-4-6-22(7-5-21)16-32-17-24(12-30-32)26(33)28-13-25-19(2)8-23(10-27)9-20(25)3/h4-9,11-12,14,17H,10,13,15-16,27H2,1-3H3,(H,28,33)
InChIKeyNVKWHXBTNJQAIY-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.49
Rot. Bonds8

About N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 86290482) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID86290482
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)cn3)cc2)c1
InChIInChI=1S/C26H30N6O/c1-18-11-29-31(14-18)15-21-4-6-22(7-5-21)16-32-17-24(12-30-32)26(33)28-13-25-19(2)8-23(10-27)9-20(25)3/h4-9,11-12,14,17H,10,13,15-16,27H2,1-3H3,(H,28,33)
InChIKeyNVKWHXBTNJQAIY-UHFFFAOYSA-N
XLogP3.49
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 86290482) is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)cn3)cc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is NVKWHXBTNJQAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-18-11-29-31(14-18)15-21-4-6-22(7-5-21)16-32-17-24(12-30-32)26(33)28-13-25-19(2)8-23(10-27)9-20(25)3/h4-9,11-12,14,17H,10,13,15-16,27H2,1-3H3,(H,28,33).
What are the key properties of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86290482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).