N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide

C23H23N5OS — CID 90280087

IUPACN-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(CN)cc2)cnn1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C23H23N5OS/c1-16-21(22(29)25-12-18-9-7-17(11-24)8-10-18)13-26-28(16)14-20-15-30-23(27-20)19-5-3-2-4-6-19/h2-10,13,15H,11-12,14,24H2,1H3,(H,25,29)
InChIKeyFFETVVLFKYPIEY-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.75
Rot. Bonds7

About N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide (PubChem CID 90280087) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
PubChem CID90280087
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(CN)cc2)cnn1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C23H23N5OS/c1-16-21(22(29)25-12-18-9-7-17(11-24)8-10-18)13-26-28(16)14-20-15-30-23(27-20)19-5-3-2-4-6-19/h2-10,13,15H,11-12,14,24H2,1H3,(H,25,29)
InChIKeyFFETVVLFKYPIEY-UHFFFAOYSA-N
XLogP3.75
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.75
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]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide (CID 90280087) is N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCc2ccc(CN)cc2)cnn1Cc1csc(-c2ccccc2)n1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is FFETVVLFKYPIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16-21(22(29)25-12-18-9-7-17(11-24)8-10-18)13-26-28(16)14-20-15-30-23(27-20)19-5-3-2-4-6-19/h2-10,13,15H,11-12,14,24H2,1H3,(H,25,29).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 3.75, 7 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]-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90280087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).