3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C20H16ClN5O2S — CID 135881075

IUPAC3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(Cl)c2)[nH]c(=O)c1C
InChIInChI=1S/C20H16ClN5O2S/c1-11-12(2)22-20(24-18(11)27)26-17(10-15(25-26)16-7-4-8-29-16)23-19(28)13-5-3-6-14(21)9-13/h3-10H,1-2H3,(H,23,28)(H,22,24,27)
InChIKeyZSCKGJQRFYQRSP-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.21
Rot. Bonds4

About 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 135881075) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
PubChem CID135881075
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(Cl)c2)[nH]c(=O)c1C
InChIInChI=1S/C20H16ClN5O2S/c1-11-12(2)22-20(24-18(11)27)26-17(10-15(25-26)16-7-4-8-29-16)23-19(28)13-5-3-6-14(21)9-13/h3-10H,1-2H3,(H,23,28)(H,22,24,27)
InChIKeyZSCKGJQRFYQRSP-UHFFFAOYSA-N
XLogP4.21
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 135881075) is 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2cccc(Cl)c2)[nH]c(=O)c1C.
What is the InChIKey of 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The InChIKey is ZSCKGJQRFYQRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c1-11-12(2)22-20(24-18(11)27)26-17(10-15(25-26)16-7-4-8-29-16)23-19(28)13-5-3-6-14(21)9-13/h3-10H,1-2H3,(H,23,28)(H,22,24,27).
What are the key properties of 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 425.90 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 135881075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).