N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C26H25N7O — CID 86344746

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)cn3)cc2)c1
InChIInChI=1S/C26H25N7O/c1-18-11-30-32(14-18)15-19-2-4-20(5-3-19)16-33-17-23(13-31-33)26(34)29-12-21-6-7-24-22(10-21)8-9-28-25(24)27/h2-11,13-14,17H,12,15-16H2,1H3,(H2,27,28)(H,29,34)
InChIKeyFMTLECFLQCXJHV-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.55
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 86344746) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID86344746
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)cn3)cc2)c1
InChIInChI=1S/C26H25N7O/c1-18-11-30-32(14-18)15-19-2-4-20(5-3-19)16-33-17-23(13-31-33)26(34)29-12-21-6-7-24-22(10-21)8-9-28-25(24)27/h2-11,13-14,17H,12,15-16H2,1H3,(H2,27,28)(H,29,34)
InChIKeyFMTLECFLQCXJHV-UHFFFAOYSA-N
XLogP3.55
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 86344746) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)cn3)cc2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is FMTLECFLQCXJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-18-11-30-32(14-18)15-19-2-4-20(5-3-19)16-33-17-23(13-31-33)26(34)29-12-21-6-7-24-22(10-21)8-9-28-25(24)27/h2-11,13-14,17H,12,15-16H2,1H3,(H2,27,28)(H,29,34).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86344746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).