3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide

C22H20N4O2S — CID 91630369

IUPAC3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCc3ccnc(-c4cccs4)c3)n(C)n2)c1
InChIInChI=1S/C22H20N4O2S/c1-26-20(13-18(25-26)16-5-3-6-17(12-16)28-2)22(27)24-14-15-8-9-23-19(11-15)21-7-4-10-29-21/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyKZWQTBXMIVPDST-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.15
Rot. Bonds6

About 3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide

3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide (PubChem CID 91630369) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide
PubChem CID91630369
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCc3ccnc(-c4cccs4)c3)n(C)n2)c1
InChIInChI=1S/C22H20N4O2S/c1-26-20(13-18(25-26)16-5-3-6-17(12-16)28-2)22(27)24-14-15-8-9-23-19(11-15)21-7-4-10-29-21/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyKZWQTBXMIVPDST-UHFFFAOYSA-N
XLogP4.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide (CID 91630369) is 3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCc3ccnc(-c4cccs4)c3)n(C)n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide?
The InChIKey is KZWQTBXMIVPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-26-20(13-18(25-26)16-5-3-6-17(12-16)28-2)22(27)24-14-15-8-9-23-19(11-15)21-7-4-10-29-21/h3-13H,14H2,1-2H3,(H,24,27).
What are the key properties of 3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide?
3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 91630369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).