N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide

C22H20ClN5O4 — CID 86582589

IUPACN-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide
SMILESCCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccc3c(c2)OCO3)cc(Cl)c1O
InChIInChI=1S/C22H20ClN5O4/c1-3-20(29)26-17-7-13(6-16(23)21(17)30)10-25-22-15(9-24)12(2)27-28(22)14-4-5-18-19(8-14)32-11-31-18/h4-8,25,30H,3,10-11H2,1-2H3,(H,26,29)
InChIKeyHAVBQSAGHNBXBQ-UHFFFAOYSA-N
MW453.89 g/mol
LogP4.10
Rot. Bonds6

About N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide

N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide (PubChem CID 86582589) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide.

Molecular Properties

Compound NameN-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide
PubChem CID86582589
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC NameN-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide
SMILESCCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccc3c(c2)OCO3)cc(Cl)c1O
InChIInChI=1S/C22H20ClN5O4/c1-3-20(29)26-17-7-13(6-16(23)21(17)30)10-25-22-15(9-24)12(2)27-28(22)14-4-5-18-19(8-14)32-11-31-18/h4-8,25,30H,3,10-11H2,1-2H3,(H,26,29)
InChIKeyHAVBQSAGHNBXBQ-UHFFFAOYSA-N
XLogP4.10
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39349138
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661987
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]propanamide
CID 87050426
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 18584350
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)acetamide
CID 9380353
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
CID 82196895
3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide
CID 16574868
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
CID 16609168
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 108998800
2-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)acetamide
CID 41107875
3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 17423969

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide?
The IUPAC name of N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide (CID 86582589) is N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide.
What is the SMILES notation for N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide?
The canonical SMILES for N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide is CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccc3c(c2)OCO3)cc(Cl)c1O.
What is the InChIKey of N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide?
The InChIKey is HAVBQSAGHNBXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-3-20(29)26-17-7-13(6-16(23)21(17)30)10-25-22-15(9-24)12(2)27-28(22)14-4-5-18-19(8-14)32-11-31-18/h4-8,25,30H,3,10-11H2,1-2H3,(H,26,29).
What are the key properties of N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide?
N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide has a molecular weight of 453.89 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[1-(1,3-benzodioxol-5-yl)-4-cyano-3-methylpyrazol-5-yl]amino]methyl]-3-chloro-2-hydroxyphenyl]propanamide is sourced from PubChem (CID 86582589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).