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

C24H26N6O — CID 86290349

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)cc4)cn3)cc2)c1
InChIInChI=1S/C24H26N6O/c1-18-11-27-29(14-18)15-21-6-8-22(9-7-21)16-30-17-23(13-28-30)24(31)26-12-20-4-2-19(10-25)3-5-20/h2-9,11,13-14,17H,10,12,15-16,25H2,1H3,(H,26,31)
InChIKeyHPJLQUVYLPKVEH-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.87
Rot. Bonds8

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

N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 86290349) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID86290349
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)cc4)cn3)cc2)c1
InChIInChI=1S/C24H26N6O/c1-18-11-27-29(14-18)15-21-6-8-22(9-7-21)16-30-17-23(13-28-30)24(31)26-12-20-4-2-19(10-25)3-5-20/h2-9,11,13-14,17H,10,12,15-16,25H2,1H3,(H,26,31)
InChIKeyHPJLQUVYLPKVEH-UHFFFAOYSA-N
XLogP2.87
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 86290349) is N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)cc4)cn3)cc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is HPJLQUVYLPKVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-18-11-27-29(14-18)15-21-6-8-22(9-7-21)16-30-17-23(13-28-30)24(31)26-12-20-4-2-19(10-25)3-5-20/h2-9,11,13-14,17H,10,12,15-16,25H2,1H3,(H,26,31).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86290349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).