N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide

C23H26N8O — CID 86883844

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)CCCn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H26N8O/c1-29(2)20-12-10-18(11-13-20)17-30-21(14-15-24-30)25-22(32)9-6-16-31-27-23(26-28-31)19-7-4-3-5-8-19/h3-5,7-8,10-15H,6,9,16-17H2,1-2H3,(H,25,32)
InChIKeyNLNPQUHCTXAPNE-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.07
Rot. Bonds9

About N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide

N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide (PubChem CID 86883844) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide
PubChem CID86883844
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)CCCn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H26N8O/c1-29(2)20-12-10-18(11-13-20)17-30-21(14-15-24-30)25-22(32)9-6-16-31-27-23(26-28-31)19-7-4-3-5-8-19/h3-5,7-8,10-15H,6,9,16-17H2,1-2H3,(H,25,32)
InChIKeyNLNPQUHCTXAPNE-UHFFFAOYSA-N
XLogP3.07
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide
CID 78806761
4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide
CID 78806576
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 78806750
N-[2-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-2-oxoethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 86883842
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806526
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86906709
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78806525
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 86906675
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86914651
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 78806592
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 78835397
2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-N-phenylacetamide
CID 860998

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide (CID 86883844) is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide is CN(C)c1ccc(Cn2nccc2NC(=O)CCCn2nnc(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide?
The InChIKey is NLNPQUHCTXAPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-29(2)20-12-10-18(11-13-20)17-30-21(14-15-24-30)25-22(32)9-6-16-31-27-23(26-28-31)19-7-4-3-5-8-19/h3-5,7-8,10-15H,6,9,16-17H2,1-2H3,(H,25,32).
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide?
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide has a molecular weight of 430.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide is sourced from PubChem (CID 86883844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).