1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide

C19H19ClN6O2 — CID 140594212

About 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide

1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide (PubChem CID 140594212) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide
• PubChem CID: 140594212
• Molecular Formula: C19H19ClN6O2
• Molecular Weight: 398.85 g/mol
• Exact Mass: 398.13
• IUPAC Name: 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide
• SMILES: CC(O)c1cc(C(N)=O)n(C[C@@H](C)n2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1
• InChI: InChI=1S/C19H19ClN6O2/c1-11(10-26-18(19(22)28)8-17(24-26)12(2)27)25-6-5-16(23-25)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H2,22,28)/t11-,12?/m1/s1
• InChIKey: PYOKITOKOMKHDB-JHJMLUEUSA-N
• XLogP: 2.69
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.85
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide (CID 140594212) is 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide is CC(O)c1cc(C(N)=O)n(C[C@@H](C)n2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1.

What is the InChIKey of 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide?

The InChIKey is PYOKITOKOMKHDB-JHJMLUEUSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-11(10-26-18(19(22)28)8-17(24-26)12(2)27)25-6-5-16(23-25)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H2,22,28)/t11-,12?/m1/s1.

What are the key properties of 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide?

1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propyl]-3-(1-hydroxyethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 140594212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).