4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide

C19H15BrClN5O2 — CID 108761007

IUPAC4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide
SMILESN#Cc1cnn(-c2ccccn2)c1NC(=O)CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C19H15BrClN5O2/c20-14-6-7-16(15(21)10-14)28-9-3-5-18(27)25-19-13(11-22)12-24-26(19)17-4-1-2-8-23-17/h1-2,4,6-8,10,12H,3,5,9H2,(H,25,27)
InChIKeyKLIMDMASSPWALP-UHFFFAOYSA-N
MW460.72 g/mol
LogP4.35
Rot. Bonds7

About 4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide

4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide (PubChem CID 108761007) has the molecular formula C19H15BrClN5O2 and a molecular weight of 460.72 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide
PubChem CID108761007
Molecular FormulaC19H15BrClN5O2
Molecular Weight460.72 g/mol
Exact Mass459.01
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide
SMILESN#Cc1cnn(-c2ccccn2)c1NC(=O)CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C19H15BrClN5O2/c20-14-6-7-16(15(21)10-14)28-9-3-5-18(27)25-19-13(11-22)12-24-26(19)17-4-1-2-8-23-17/h1-2,4,6-8,10,12H,3,5,9H2,(H,25,27)
InChIKeyKLIMDMASSPWALP-UHFFFAOYSA-N
XLogP4.35
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.72
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 108760932
3-(2-chlorophenoxy)-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108802409
3-cyano-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)benzamide
CID 108738179
4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide
CID 108537312
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-(4-propylphenoxy)acetamide
CID 108760998
N-(4-cyano-1-methylpyrazol-5-yl)-4-(2-methylphenoxy)butanamide
CID 108760008
N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-naphthalen-2-yloxybutanamide
CID 108769540
(E)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 108760960
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467
1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea
CID 108782402
N-(3-cyanothiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2970423
N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide
CID 108926620

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide (CID 108761007) is 4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide is N#Cc1cnn(-c2ccccn2)c1NC(=O)CCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide?
The InChIKey is KLIMDMASSPWALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5O2/c20-14-6-7-16(15(21)10-14)28-9-3-5-18(27)25-19-13(11-22)12-24-26(19)17-4-1-2-8-23-17/h1-2,4,6-8,10,12H,3,5,9H2,(H,25,27).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide?
4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide has a molecular weight of 460.72 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)butanamide is sourced from PubChem (CID 108761007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).