N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C23H29N5O3 — CID 78806592

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C23H29N5O3/c1-26(2)17-9-7-16(8-10-17)15-28-20(11-13-24-28)25-21(29)12-14-27-22(30)18-5-3-4-6-19(18)23(27)31/h7-11,13,18-19H,3-6,12,14-15H2,1-2H3,(H,25,29)
InChIKeyAECINNMAYJPPCD-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.50
Rot. Bonds7

About N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 78806592) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID78806592
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C23H29N5O3/c1-26(2)17-9-7-16(8-10-17)15-28-20(11-13-24-28)25-21(29)12-14-27-22(30)18-5-3-4-6-19(18)23(27)31/h7-11,13,18-19H,3-6,12,14-15H2,1-2H3,(H,25,29)
InChIKeyAECINNMAYJPPCD-UHFFFAOYSA-N
XLogP2.50
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 78806592) is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is CN(C)c1ccc(Cn2nccc2NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is AECINNMAYJPPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-26(2)17-9-7-16(8-10-17)15-28-20(11-13-24-28)25-21(29)12-14-27-22(30)18-5-3-4-6-19(18)23(27)31/h7-11,13,18-19H,3-6,12,14-15H2,1-2H3,(H,25,29).
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 423.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 78806592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).