1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide

C20H17N5O2S — CID 176859767

IUPAC1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)Nc3nc(-c4ccccn4)cs3)cn2)cc1
InChIInChI=1S/C20H17N5O2S/c1-27-16-7-5-14(6-8-16)11-25-12-15(10-22-25)19(26)24-20-23-18(13-28-20)17-4-2-3-9-21-17/h2-10,12-13H,11H2,1H3,(H,23,24,26)
InChIKeyNIVYKKJUHQHFCJ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.71
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide

1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 176859767) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID176859767
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)Nc3nc(-c4ccccn4)cs3)cn2)cc1
InChIInChI=1S/C20H17N5O2S/c1-27-16-7-5-14(6-8-16)11-25-12-15(10-22-25)19(26)24-20-23-18(13-28-20)17-4-2-3-9-21-17/h2-10,12-13H,11H2,1H3,(H,23,24,26)
InChIKeyNIVYKKJUHQHFCJ-UHFFFAOYSA-N
XLogP3.71
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 176859767) is 1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide is COc1ccc(Cn2cc(C(=O)Nc3nc(-c4ccccn4)cs3)cn2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is NIVYKKJUHQHFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-27-16-7-5-14(6-8-16)11-25-12-15(10-22-25)19(26)24-20-23-18(13-28-20)17-4-2-3-9-21-17/h2-10,12-13H,11H2,1H3,(H,23,24,26).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 391.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 176859767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).