2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide

C29H53ClN6O2 — CID 20756372

IUPAC2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C(CC)OCNCCCc1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C29H53ClN6O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-29(37)25(5-2)38-23-31-21-19-20-26-33-28-27(30)24(3)34-36(28)35-26/h25,31,34H,4-23H2,1-3H3,(H,32,37)
InChIKeyKAAMWTVCPVUTBD-UHFFFAOYSA-N
MW553.24 g/mol
LogP6.89
Rot. Bonds24

About 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide

2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide (PubChem CID 20756372) has the molecular formula C29H53ClN6O2 and a molecular weight of 553.24 g/mol. Its IUPAC name is 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide.

Molecular Properties

Compound Name2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide
PubChem CID20756372
Molecular FormulaC29H53ClN6O2
Molecular Weight553.24 g/mol
Exact Mass552.39
IUPAC Name2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C(CC)OCNCCCc1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C29H53ClN6O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-29(37)25(5-2)38-23-31-21-19-20-26-33-28-27(30)24(3)34-36(28)35-26/h25,31,34H,4-23H2,1-3H3,(H,32,37)
InChIKeyKAAMWTVCPVUTBD-UHFFFAOYSA-N
XLogP6.89
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.24
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate
CID 54132146
7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide
CID 90732244
2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide
CID 19533617
2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 23547559
1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea
CID 58819411
(2S)-2-naphthalen-1-yloxy-N-pentylbutanamide
CID 94012357
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-hexylpropanamide
CID 19535664
2-(2-butan-2-ylphenoxy)-N-hexadecylbutanamide
CID 17150566
(2S)-2-naphthalen-2-yloxy-N-pentylbutanamide
CID 92647112
2-butoxy-N-pentyldecanamide
CID 54280474
4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
CID 19476881
(2S)-N-butyl-2-(2-methylphenoxy)butanamide
CID 30398295

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide?
The IUPAC name of 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide (CID 20756372) is 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide.
What is the SMILES notation for 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide?
The canonical SMILES for 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide is CCCCCCCCCCCCCCCCNC(=O)C(CC)OCNCCCc1nc2c(Cl)c(C)[nH]n2n1.
What is the InChIKey of 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide?
The InChIKey is KAAMWTVCPVUTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53ClN6O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-29(37)25(5-2)38-23-31-21-19-20-26-33-28-27(30)24(3)34-36(28)35-26/h25,31,34H,4-23H2,1-3H3,(H,32,37).
What are the key properties of 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide?
2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide has a molecular weight of 553.24 g/mol, XLogP of 6.89, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide is sourced from PubChem (CID 20756372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).