N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide

C23H21N5O2 — CID 157282601

IUPACN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide
SMILESCC(CO)c1ccc2c(c1)C(C(=O)Nc1cnn(Cc3cccc(C#N)c3)c1)=NC2
InChIInChI=1S/C23H21N5O2/c1-15(14-29)18-5-6-19-10-25-22(21(19)8-18)23(30)27-20-11-26-28(13-20)12-17-4-2-3-16(7-17)9-24/h2-8,11,13,15,29H,10,12,14H2,1H3,(H,27,30)
InChIKeyAZVMNQQHKYMJGG-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.84
Rot. Bonds6

About N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide

N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide (PubChem CID 157282601) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide
PubChem CID157282601
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide
SMILESCC(CO)c1ccc2c(c1)C(C(=O)Nc1cnn(Cc3cccc(C#N)c3)c1)=NC2
InChIInChI=1S/C23H21N5O2/c1-15(14-29)18-5-6-19-10-25-22(21(19)8-18)23(30)27-20-11-26-28(13-20)12-17-4-2-3-16(7-17)9-24/h2-8,11,13,15,29H,10,12,14H2,1H3,(H,27,30)
InChIKeyAZVMNQQHKYMJGG-UHFFFAOYSA-N
XLogP2.84
TPSA103.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
CID 3845813
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 5253453
4-cyano-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 39853571
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 156596108
3-cyano-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19411687
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide
CID 19404043
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-fluoro-1H-indazole-3-carboxamide
CID 71259814
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide
CID 3863910
1-benzyl-N-(3-cyanophenyl)pyrazole-4-carboxamide
CID 26245593
methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate
CID 3372102
2,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336310
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide?
The IUPAC name of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide (CID 157282601) is N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide.
What is the SMILES notation for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide?
The canonical SMILES for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide is CC(CO)c1ccc2c(c1)C(C(=O)Nc1cnn(Cc3cccc(C#N)c3)c1)=NC2.
What is the InChIKey of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide?
The InChIKey is AZVMNQQHKYMJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-15(14-29)18-5-6-19-10-25-22(21(19)8-18)23(30)27-20-11-26-28(13-20)12-17-4-2-3-16(7-17)9-24/h2-8,11,13,15,29H,10,12,14H2,1H3,(H,27,30).
What are the key properties of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide?
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide is sourced from PubChem (CID 157282601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).