N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide

C22H22ClN5O2 — CID 71813974

IUPACN-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide
SMILESCCC(=O)Nc1cc(CNc2c(C#N)c(CC)nn2-c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C22H22ClN5O2/c1-3-18-16(12-24)22(28(27-18)15-8-6-5-7-9-15)25-13-14-10-17(23)21(30)19(11-14)26-20(29)4-2/h5-11,25,30H,3-4,13H2,1-2H3,(H,26,29)
InChIKeyZVFPUKLUQKVLDD-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.63
Rot. Bonds7

About N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide

N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide (PubChem CID 71813974) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide.

Molecular Properties

Compound NameN-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide
PubChem CID71813974
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC NameN-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide
SMILESCCC(=O)Nc1cc(CNc2c(C#N)c(CC)nn2-c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C22H22ClN5O2/c1-3-18-16(12-24)22(28(27-18)15-8-6-5-7-9-15)25-13-14-10-17(23)21(30)19(11-14)26-20(29)4-2/h5-11,25,30H,3-4,13H2,1-2H3,(H,26,29)
InChIKeyZVFPUKLUQKVLDD-UHFFFAOYSA-N
XLogP4.63
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide?
The IUPAC name of N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide (CID 71813974) is N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide.
What is the SMILES notation for N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide?
The canonical SMILES for N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide is CCC(=O)Nc1cc(CNc2c(C#N)c(CC)nn2-c2ccccc2)cc(Cl)c1O.
What is the InChIKey of N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide?
The InChIKey is ZVFPUKLUQKVLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-3-18-16(12-24)22(28(27-18)15-8-6-5-7-9-15)25-13-14-10-17(23)21(30)19(11-14)26-20(29)4-2/h5-11,25,30H,3-4,13H2,1-2H3,(H,26,29).
What are the key properties of N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide?
N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide has a molecular weight of 423.90 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[[(4-cyano-3-ethyl-1-phenylpyrazol-5-yl)amino]methyl]-2-hydroxyphenyl]propanamide is sourced from PubChem (CID 71813974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).