N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide

C19H19ClN6O2 — CID 164837981

About N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide

N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide (PubChem CID 164837981) has the molecular formula C19H19ClN6O2 and a molecular weight of 399.86 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide
• PubChem CID: 164837981
• Molecular Formula: C19H19ClN6O2
• Molecular Weight: 399.86 g/mol
• Exact Mass: 399.13
• IUPAC Name: N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide
• SMILES: [2H]C(C)(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc([N+]#[C-])c(Cl)c3)n2)n[nH]1
• InChI: InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-9-17(12(2)27)23-24-18)10-26-7-6-15(25-26)13-4-5-16(21-3)14(20)8-13/h4-9,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1/i12D
• InChIKey: PRYBWRYNAVVWCV-XHUMMQAPSA-N
• XLogP: 3.35
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.86
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide (CID 164837981) is N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide is [2H]C(C)(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc([N+]#[C-])c(Cl)c3)n2)n[nH]1.

What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide?

The InChIKey is PRYBWRYNAVVWCV-XHUMMQAPSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-9-17(12(2)27)23-24-18)10-26-7-6-15(25-26)13-4-5-16(21-3)14(20)8-13/h4-9,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1/i12D.

What are the key properties of N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide?

N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 399.86 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-(3-chloro-4-isocyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-deuterio-1-hydroxyethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 164837981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).