N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide

C21H19BrFN5O2 — CID 39002853

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide
SMILESN#Cc1c(CCCNC(=O)COc2ccc(Br)cc2)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C21H19BrFN5O2/c22-14-3-9-17(10-4-14)30-13-20(29)26-11-1-2-19-18(12-24)21(25)28(27-19)16-7-5-15(23)6-8-16/h3-10H,1-2,11,13,25H2,(H,26,29)
InChIKeyVRCFBTGDOWCIPD-UHFFFAOYSA-N
MW472.32 g/mol
LogP3.36
Rot. Bonds8

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide (PubChem CID 39002853) has the molecular formula C21H19BrFN5O2 and a molecular weight of 472.32 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide
PubChem CID39002853
Molecular FormulaC21H19BrFN5O2
Molecular Weight472.32 g/mol
Exact Mass471.07
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide
SMILESN#Cc1c(CCCNC(=O)COc2ccc(Br)cc2)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C21H19BrFN5O2/c22-14-3-9-17(10-4-14)30-13-20(29)26-11-1-2-19-18(12-24)21(25)28(27-19)16-7-5-15(23)6-8-16/h3-10H,1-2,11,13,25H2,(H,26,29)
InChIKeyVRCFBTGDOWCIPD-UHFFFAOYSA-N
XLogP3.36
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
CID 122019327
N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide
CID 39022911
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 39022788
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 55653320
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55853502
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 55653374
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 39003043
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 86957248
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide
CID 39022902
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-(dimethylamino)pyridazine-3-carboxamide
CID 56512601
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide
CID 38307243
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide
CID 39022160

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide (CID 39002853) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide is N#Cc1c(CCCNC(=O)COc2ccc(Br)cc2)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide?
The InChIKey is VRCFBTGDOWCIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O2/c22-14-3-9-17(10-4-14)30-13-20(29)26-11-1-2-19-18(12-24)21(25)28(27-19)16-7-5-15(23)6-8-16/h3-10H,1-2,11,13,25H2,(H,26,29).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide has a molecular weight of 472.32 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide is sourced from PubChem (CID 39002853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).