N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide

C18H16ClN5O2S — CID 67172695

About N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide

N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide (PubChem CID 67172695) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 67172695
• Molecular Formula: C18H16ClN5O2S
• Molecular Weight: 401.88 g/mol
• Exact Mass: 401.07
• IUPAC Name: N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(CO)n1
• InChI: InChI=1S/C18H16ClN5O2S/c1-11(21-18(26)16-10-27-17(9-25)22-16)8-24-5-4-15(23-24)12-2-3-13(7-20)14(19)6-12/h2-6,10-11,25H,8-9H2,1H3,(H,21,26)
• InChIKey: YSAFPKGALBZERY-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.88
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide (CID 67172695) is N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide is CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(CO)n1.

What is the InChIKey of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is YSAFPKGALBZERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c1-11(21-18(26)16-10-27-17(9-25)22-16)8-24-5-4-15(23-24)12-2-3-13(7-20)14(19)6-12/h2-6,10-11,25H,8-9H2,1H3,(H,21,26).

What are the key properties of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?

N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 401.88 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67172695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).