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

C25H32N4O3 — CID 55395938

IUPACN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC(C)(C)c1ccc(Cn2nccc2NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C25H32N4O3/c1-25(2,3)18-10-8-17(9-11-18)16-29-21(12-14-26-29)27-22(30)13-15-28-23(31)19-6-4-5-7-20(19)24(28)32/h8-12,14,19-20H,4-7,13,15-16H2,1-3H3,(H,27,30)
InChIKeyQOHFNYUQXJKVST-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.73
Rot. Bonds6

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

N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 55395938) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID55395938
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC(C)(C)c1ccc(Cn2nccc2NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C25H32N4O3/c1-25(2,3)18-10-8-17(9-11-18)16-29-21(12-14-26-29)27-22(30)13-15-28-23(31)19-6-4-5-7-20(19)24(28)32/h8-12,14,19-20H,4-7,13,15-16H2,1-3H3,(H,27,30)
InChIKeyQOHFNYUQXJKVST-UHFFFAOYSA-N
XLogP3.73
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylphenyl)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-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 55395938) is N-[2-[(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is CC(C)(C)c1ccc(Cn2nccc2NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is QOHFNYUQXJKVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-25(2,3)18-10-8-17(9-11-18)16-29-21(12-14-26-29)27-22(30)13-15-28-23(31)19-6-4-5-7-20(19)24(28)32/h8-12,14,19-20H,4-7,13,15-16H2,1-3H3,(H,27,30).
What are the key properties of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 436.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 55395938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).