N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide

C22H23ClFN5O2 — CID 118023328

IUPACN'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide
SMILESCCN(C(=O)CCC(=O)N(C)Cc1ccc(F)cc1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C22H23ClFN5O2/c1-3-28(19-15-29(26-22(19)23)18-5-4-12-25-13-18)21(31)11-10-20(30)27(2)14-16-6-8-17(24)9-7-16/h4-9,12-13,15H,3,10-11,14H2,1-2H3
InChIKeyPIXCAWTYPAMJQE-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.85
Rot. Bonds8

About N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide

N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide (PubChem CID 118023328) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide.

Molecular Properties

Compound NameN'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide
PubChem CID118023328
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC NameN'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide
SMILESCCN(C(=O)CCC(=O)N(C)Cc1ccc(F)cc1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C22H23ClFN5O2/c1-3-28(19-15-29(26-22(19)23)18-5-4-12-25-13-18)21(31)11-10-20(30)27(2)14-16-6-8-17(24)9-7-16/h4-9,12-13,15H,3,10-11,14H2,1-2H3
InChIKeyPIXCAWTYPAMJQE-UHFFFAOYSA-N
XLogP3.85
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide?
The IUPAC name of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide (CID 118023328) is N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide.
What is the SMILES notation for N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide?
The canonical SMILES for N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide is CCN(C(=O)CCC(=O)N(C)Cc1ccc(F)cc1)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide?
The InChIKey is PIXCAWTYPAMJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-3-28(19-15-29(26-22(19)23)18-5-4-12-25-13-18)21(31)11-10-20(30)27(2)14-16-6-8-17(24)9-7-16/h4-9,12-13,15H,3,10-11,14H2,1-2H3.
What are the key properties of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide?
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide has a molecular weight of 443.91 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide is sourced from PubChem (CID 118023328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).