bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate

C46H60N10O3 — CID 70361448

IUPACbis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate
SMILESCCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1cccnc1.CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1cccnc1.O
InChIInChI=1S/2C23H29N5O.H2O/c2*1-3-27(4-2)15-9-14-25-22(29)18-28-23(20-12-8-13-24-16-20)21(17-26-28)19-10-6-5-7-11-19;/h2*5-8,10-13,16-17H,3-4,9,14-15,18H2,1-2H3,(H,25,29);1H2
InChIKeyUKFLBIINVOCEBD-UHFFFAOYSA-N
MW801.05 g/mol
LogP6.10
Rot. Bonds20

About bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate

bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate (PubChem CID 70361448) has the molecular formula C46H60N10O3 and a molecular weight of 801.05 g/mol. Its IUPAC name is bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate.

Molecular Properties

Compound Namebis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate
PubChem CID70361448
Molecular FormulaC46H60N10O3
Molecular Weight801.05 g/mol
Exact Mass800.48
IUPAC Namebis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate
SMILESCCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1cccnc1.CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1cccnc1.O
InChIInChI=1S/2C23H29N5O.H2O/c2*1-3-27(4-2)15-9-14-25-22(29)18-28-23(20-12-8-13-24-16-20)21(17-26-28)19-10-6-5-7-11-19;/h2*5-8,10-13,16-17H,3-4,9,14-15,18H2,1-2H3,(H,25,29);1H2
InChIKeyUKFLBIINVOCEBD-UHFFFAOYSA-N
XLogP6.10
TPSA157.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.05
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate?
The IUPAC name of bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate (CID 70361448) is bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate.
What is the SMILES notation for bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate?
The canonical SMILES for bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate is CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1cccnc1.CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1cccnc1.O.
What is the InChIKey of bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate?
The InChIKey is UKFLBIINVOCEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H29N5O.H2O/c2*1-3-27(4-2)15-9-14-25-22(29)18-28-23(20-12-8-13-24-16-20)21(17-26-28)19-10-6-5-7-11-19;/h2*5-8,10-13,16-17H,3-4,9,14-15,18H2,1-2H3,(H,25,29);1H2.
What are the key properties of bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate?
bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate has a molecular weight of 801.05 g/mol, XLogP of 6.10, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[3-(diethylamino)propyl]-2-(4-phenyl-5-pyridin-3-ylpyrazol-1-yl)acetamide);hydrate is sourced from PubChem (CID 70361448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).