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

C22H21N5OS — CID 118715032

IUPACN-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3nc(CN)cs3)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H21N5OS/c1-15-7-9-17(10-8-15)19-11-20(21(28)25-22-24-18(12-23)14-29-22)27(26-19)13-16-5-3-2-4-6-16/h2-11,14H,12-13,23H2,1H3,(H,24,25,28)
InChIKeyWFNVZSZHLVSVKN-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.07
Rot. Bonds6

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

N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide (PubChem CID 118715032) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide
PubChem CID118715032
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3nc(CN)cs3)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H21N5OS/c1-15-7-9-17(10-8-15)19-11-20(21(28)25-22-24-18(12-23)14-29-22)27(26-19)13-16-5-3-2-4-6-16/h2-11,14H,12-13,23H2,1H3,(H,24,25,28)
InChIKeyWFNVZSZHLVSVKN-UHFFFAOYSA-N
XLogP4.07
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide (CID 118715032) is N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3nc(CN)cs3)n(Cc3ccccc3)n2)cc1.
What is the InChIKey of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide?
The InChIKey is WFNVZSZHLVSVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15-7-9-17(10-8-15)19-11-20(21(28)25-22-24-18(12-23)14-29-22)27(26-19)13-16-5-3-2-4-6-16/h2-11,14H,12-13,23H2,1H3,(H,24,25,28).
What are the key properties of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide?
N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-1,3-thiazol-2-yl]-1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118715032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).