N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide

C18H21N9OS — CID 55913014

IUPACN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCn1nnnc1SCCC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C18H21N9OS/c1-26-18(22-24-25-26)29-11-9-16(28)21-10-5-8-15-14(12-19)17(20)27(23-15)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11,20H2,1H3,(H,21,28)
InChIKeyJJIQLEKZJSTSNN-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.08
Rot. Bonds9

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 55913014) has the molecular formula C18H21N9OS and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID55913014
Molecular FormulaC18H21N9OS
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCn1nnnc1SCCC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C18H21N9OS/c1-26-18(22-24-25-26)29-11-9-16(28)21-10-5-8-15-14(12-19)17(20)27(23-15)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11,20H2,1H3,(H,21,28)
InChIKeyJJIQLEKZJSTSNN-UHFFFAOYSA-N
XLogP1.08
TPSA140.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 47318483
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
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111372561
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55584740
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methoxybenzamide
CID 38784665
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 38784588
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea
CID 112818265
2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 166391694
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]-2-phenylmethoxypropanamide
CID 55651365
3,5-diacetamido-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]benzamide
CID 55578965

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 55913014) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide is Cn1nnnc1SCCC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is JJIQLEKZJSTSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9OS/c1-26-18(22-24-25-26)29-11-9-16(28)21-10-5-8-15-14(12-19)17(20)27(23-15)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11,20H2,1H3,(H,21,28).
What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 411.50 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 55913014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).