N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide

C29H28ClN5O5S — CID 18716673

IUPACN-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide
SMILESCc1[nH]n2c(CCCc3ccc(NC(=O)C(C)Oc4ccc(S(=O)(=O)c5ccc(O)cc5)cc4)cc3)nnc2c1Cl
InChIInChI=1S/C29H28ClN5O5S/c1-18-27(30)28-33-32-26(35(28)34-18)5-3-4-20-6-8-21(9-7-20)31-29(37)19(2)40-23-12-16-25(17-13-23)41(38,39)24-14-10-22(36)11-15-24/h6-17,19,34,36H,3-5H2,1-2H3,(H,31,37)
InChIKeyOBXCNLAJLSKBJY-UHFFFAOYSA-N
MW594.09 g/mol
LogP5.14
Rot. Bonds10

About N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide

N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide (PubChem CID 18716673) has the molecular formula C29H28ClN5O5S and a molecular weight of 594.09 g/mol. Its IUPAC name is N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide.

Molecular Properties

Compound NameN-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide
PubChem CID18716673
Molecular FormulaC29H28ClN5O5S
Molecular Weight594.09 g/mol
Exact Mass593.15
IUPAC NameN-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide
SMILESCc1[nH]n2c(CCCc3ccc(NC(=O)C(C)Oc4ccc(S(=O)(=O)c5ccc(O)cc5)cc4)cc3)nnc2c1Cl
InChIInChI=1S/C29H28ClN5O5S/c1-18-27(30)28-33-32-26(35(28)34-18)5-3-4-20-6-8-21(9-7-20)31-29(37)19(2)40-23-12-16-25(17-13-23)41(38,39)24-14-10-22(36)11-15-24/h6-17,19,34,36H,3-5H2,1-2H3,(H,31,37)
InChIKeyOBXCNLAJLSKBJY-UHFFFAOYSA-N
XLogP5.14
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.09
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide?
The IUPAC name of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide (CID 18716673) is N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide.
What is the SMILES notation for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide?
The canonical SMILES for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide is Cc1[nH]n2c(CCCc3ccc(NC(=O)C(C)Oc4ccc(S(=O)(=O)c5ccc(O)cc5)cc4)cc3)nnc2c1Cl.
What is the InChIKey of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide?
The InChIKey is OBXCNLAJLSKBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5S/c1-18-27(30)28-33-32-26(35(28)34-18)5-3-4-20-6-8-21(9-7-20)31-29(37)19(2)40-23-12-16-25(17-13-23)41(38,39)24-14-10-22(36)11-15-24/h6-17,19,34,36H,3-5H2,1-2H3,(H,31,37).
What are the key properties of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide?
N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide has a molecular weight of 594.09 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide is sourced from PubChem (CID 18716673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).