N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

C26H27N7O2 — CID 55584740

IUPACN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESN#Cc1c(CCCNC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)nn(-c2ccccc2)c1N
InChIInChI=1S/C26H27N7O2/c27-18-21-23(31-33(26(21)28)20-10-5-2-6-11-20)12-7-16-29-24(34)13-14-25(35)32-17-15-22(30-32)19-8-3-1-4-9-19/h1-6,8-11H,7,12-17,28H2,(H,29,34)
InChIKeyWCJHJDSBHVFSHP-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.79
Rot. Bonds9

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (PubChem CID 55584740) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
PubChem CID55584740
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESN#Cc1c(CCCNC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)nn(-c2ccccc2)c1N
InChIInChI=1S/C26H27N7O2/c27-18-21-23(31-33(26(21)28)20-10-5-2-6-11-20)12-7-16-29-24(34)13-14-25(35)32-17-15-22(30-32)19-8-3-1-4-9-19/h1-6,8-11H,7,12-17,28H2,(H,29,34)
InChIKeyWCJHJDSBHVFSHP-UHFFFAOYSA-N
XLogP2.79
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51161883
N-(3-imidazol-1-ylpropyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51162149
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]butanamide
CID 55931424
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 38785002
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 46411593
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 46438991
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 55913014
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea
CID 112818265
N-[2-(diethylamino)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55346332
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55347239
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
CID 111226879
2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382963

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (CID 55584740) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.
What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is N#Cc1c(CCCNC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)nn(-c2ccccc2)c1N.
What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The InChIKey is WCJHJDSBHVFSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c27-18-21-23(31-33(26(21)28)20-10-5-2-6-11-20)12-7-16-29-24(34)13-14-25(35)32-17-15-22(30-32)19-8-3-1-4-9-19/h1-6,8-11H,7,12-17,28H2,(H,29,34).
What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide has a molecular weight of 469.55 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is sourced from PubChem (CID 55584740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).