N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide

C18H17ClN6O3 — CID 154690721

About N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide

N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide (PubChem CID 154690721) has the molecular formula C18H17ClN6O3 and a molecular weight of 400.83 g/mol. Its IUPAC name is N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide
• PubChem CID: 154690721
• Molecular Formula: C18H17ClN6O3
• Molecular Weight: 400.83 g/mol
• Exact Mass: 400.11
• IUPAC Name: N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide
• SMILES: CC(O)(O)c1cc(C(=O)NCCn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
• InChI: InChI=1S/C18H17ClN6O3/c1-18(27,28)16-9-15(22-23-16)17(26)21-5-7-25-6-4-14(24-25)11-2-3-12(10-20)13(19)8-11/h2-4,6,8-9,27-28H,5,7H2,1H3,(H,21,26)(H,22,23)
• InChIKey: FHFJPMFSVVYYPR-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 139.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.83
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide?

The IUPAC name of N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide (CID 154690721) is N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide?

The canonical SMILES for N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide is CC(O)(O)c1cc(C(=O)NCCn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1.

What is the InChIKey of N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide?

The InChIKey is FHFJPMFSVVYYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3/c1-18(27,28)16-9-15(22-23-16)17(26)21-5-7-25-6-4-14(24-25)11-2-3-12(10-20)13(19)8-11/h2-4,6,8-9,27-28H,5,7H2,1H3,(H,21,26)(H,22,23).

What are the key properties of N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide?

N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 400.83 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 154690721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).