N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide

C21H23N7O2 — CID 38784588

IUPACN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)ccc1=O
InChIInChI=1S/C21H23N7O2/c1-2-13-27-19(29)11-10-18(25-27)21(30)24-12-6-9-17-16(14-22)20(23)28(26-17)15-7-4-3-5-8-15/h3-5,7-8,10-11H,2,6,9,12-13,23H2,1H3,(H,24,30)
InChIKeyGSOAOXLNHGYBEJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.66
Rot. Bonds8

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide (PubChem CID 38784588) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide
PubChem CID38784588
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)ccc1=O
InChIInChI=1S/C21H23N7O2/c1-2-13-27-19(29)11-10-18(25-27)21(30)24-12-6-9-17-16(14-22)20(23)28(26-17)15-7-4-3-5-8-15/h3-5,7-8,10-11H,2,6,9,12-13,23H2,1H3,(H,24,30)
InChIKeyGSOAOXLNHGYBEJ-UHFFFAOYSA-N
XLogP1.66
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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]-2-methoxybenzamide
CID 38784665
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
CID 111226879
3,5-diacetamido-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]benzamide
CID 55578965
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 55677783
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide
CID 55651365
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-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 38307287
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-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide
CID 38784646
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea
CID 112818265
5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole
CID 55905030

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide (CID 38784588) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide.
What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide is CCCn1nc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)ccc1=O.
What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The InChIKey is GSOAOXLNHGYBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-2-13-27-19(29)11-10-18(25-27)21(30)24-12-6-9-17-16(14-22)20(23)28(26-17)15-7-4-3-5-8-15/h3-5,7-8,10-11H,2,6,9,12-13,23H2,1H3,(H,24,30).
What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide?
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide is sourced from PubChem (CID 38784588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).