3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide

C20H20ClN7O2 — CID 89307370

IUPAC3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide
SMILESO=C(CCN1CC(Cl)C=N1)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1
InChIInChI=1S/C20H20ClN7O2/c21-16-11-25-27(13-16)7-4-19(29)24-9-14-3-6-23-18(8-14)28-20(30)17(12-26-28)15-2-1-5-22-10-15/h1-3,5-6,8,10-12,16,26H,4,7,9,13H2,(H,24,29)
InChIKeyOIUYZPUPMUZVRN-UHFFFAOYSA-N
MW425.88 g/mol
LogP1.54
Rot. Bonds7

About 3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide

3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide (PubChem CID 89307370) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide
PubChem CID89307370
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC Name3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide
SMILESO=C(CCN1CC(Cl)C=N1)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1
InChIInChI=1S/C20H20ClN7O2/c21-16-11-25-27(13-16)7-4-19(29)24-9-14-3-6-23-18(8-14)28-20(30)17(12-26-28)15-2-1-5-22-10-15/h1-3,5-6,8,10-12,16,26H,4,7,9,13H2,(H,24,29)
InChIKeyOIUYZPUPMUZVRN-UHFFFAOYSA-N
XLogP1.54
TPSA108.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide?
The IUPAC name of 3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide (CID 89307370) is 3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide is O=C(CCN1CC(Cl)C=N1)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1.
What is the InChIKey of 3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide?
The InChIKey is OIUYZPUPMUZVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c21-16-11-25-27(13-16)7-4-19(29)24-9-14-3-6-23-18(8-14)28-20(30)17(12-26-28)15-2-1-5-22-10-15/h1-3,5-6,8,10-12,16,26H,4,7,9,13H2,(H,24,29).
What are the key properties of 3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide?
3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide has a molecular weight of 425.88 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,4-dihydropyrazol-2-yl)-N-[[2-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)-4-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89307370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).