N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C21H21N5O3S — CID 55824394

IUPACN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2cc(-c3cccs3)[nH]n2)c2nccn2C)c1
InChIInChI=1S/C21H21N5O3S/c1-26-7-6-22-20(26)19(13-9-14(28-2)11-15(10-13)29-3)23-21(27)17-12-16(24-25-17)18-5-4-8-30-18/h4-12,19H,1-3H3,(H,23,27)(H,24,25)
InChIKeyNYXUFLUWNDWJMJ-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.41
Rot. Bonds7

About N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 55824394) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID55824394
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2cc(-c3cccs3)[nH]n2)c2nccn2C)c1
InChIInChI=1S/C21H21N5O3S/c1-26-7-6-22-20(26)19(13-9-14(28-2)11-15(10-13)29-3)23-21(27)17-12-16(24-25-17)18-5-4-8-30-18/h4-12,19H,1-3H3,(H,23,27)(H,24,25)
InChIKeyNYXUFLUWNDWJMJ-UHFFFAOYSA-N
XLogP3.41
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 55824394) is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is COc1cc(OC)cc(C(NC(=O)c2cc(-c3cccs3)[nH]n2)c2nccn2C)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is NYXUFLUWNDWJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-26-7-6-22-20(26)19(13-9-14(28-2)11-15(10-13)29-3)23-21(27)17-12-16(24-25-17)18-5-4-8-30-18/h4-12,19H,1-3H3,(H,23,27)(H,24,25).
What are the key properties of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 55824394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).