N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C20H17N5O2S — CID 122262430

IUPACN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3cc(-c4cccs4)[nH]n3)ncn2)cc1
InChIInChI=1S/C20H17N5O2S/c1-27-15-6-4-13(5-7-15)16-9-14(22-12-23-16)11-21-20(26)18-10-17(24-25-18)19-3-2-8-28-19/h2-10,12H,11H2,1H3,(H,21,26)(H,24,25)
InChIKeyILPVHDNEZXFNBX-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.53
Rot. Bonds6

About N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 122262430) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID122262430
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC NameN-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3cc(-c4cccs4)[nH]n3)ncn2)cc1
InChIInChI=1S/C20H17N5O2S/c1-27-15-6-4-13(5-7-15)16-9-14(22-12-23-16)11-21-20(26)18-10-17(24-25-18)19-3-2-8-28-19/h2-10,12H,11H2,1H3,(H,21,26)(H,24,25)
InChIKeyILPVHDNEZXFNBX-UHFFFAOYSA-N
XLogP3.53
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 122262430) is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is COc1ccc(-c2cc(CNC(=O)c3cc(-c4cccs4)[nH]n3)ncn2)cc1.
What is the InChIKey of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is ILPVHDNEZXFNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-27-15-6-4-13(5-7-15)16-9-14(22-12-23-16)11-21-20(26)18-10-17(24-25-18)19-3-2-8-28-19/h2-10,12H,11H2,1H3,(H,21,26)(H,24,25).
What are the key properties of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 391.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 122262430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).