1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide

C25H23ClN4O3 — CID 55872575

IUPAC1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)cc1C1CC1
InChIInChI=1S/C25H23ClN4O3/c1-25(2,3)30-21(14-8-9-14)13-19(28-30)22(31)27-15-10-11-20(18(26)12-15)29-23(32)16-6-4-5-7-17(16)24(29)33/h4-7,10-14H,8-9H2,1-3H3,(H,27,31)
InChIKeyIUVGQSKXUVKVLW-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.22
Rot. Bonds4

About 1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide

1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide (PubChem CID 55872575) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide
PubChem CID55872575
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)cc1C1CC1
InChIInChI=1S/C25H23ClN4O3/c1-25(2,3)30-21(14-8-9-14)13-19(28-30)22(31)27-15-10-11-20(18(26)12-15)29-23(32)16-6-4-5-7-17(16)24(29)33/h4-7,10-14H,8-9H2,1-3H3,(H,27,31)
InChIKeyIUVGQSKXUVKVLW-UHFFFAOYSA-N
XLogP5.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-5-cyclopropyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazole-3-carboxamide
CID 75469389
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CID 55952950
1-tert-butyl-5-cyclopropyl-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrazole-3-carboxamide
CID 55946932
2,5-dichloro-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]thiophene-3-carboxamide
CID 55778635
N-[3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]pyridine-2-carboxamide
CID 45110764
1-tert-butyl-5-cyclopropyl-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]pyrazole-3-carboxamide
CID 55883271
N-[2-(2-aminoethylcarbamoyl)phenyl]-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide;hydrochloride
CID 120603995
1-tert-butyl-5-cyclopropyl-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazole-3-carboxamide
CID 55876153
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-cyclopentylsulfanylpyridine-3-carboxamide
CID 55872578
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide
CID 122193167
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide
CID 176547430
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-ethylfuran-2-carboxamide
CID 122193161

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide (CID 55872575) is 1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide is CC(C)(C)n1nc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)cc1C1CC1.
What is the InChIKey of 1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide?
The InChIKey is IUVGQSKXUVKVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-25(2,3)30-21(14-8-9-14)13-19(28-30)22(31)27-15-10-11-20(18(26)12-15)29-23(32)16-6-4-5-7-17(16)24(29)33/h4-7,10-14H,8-9H2,1-3H3,(H,27,31).
What are the key properties of 1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide?
1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-cyclopropylpyrazole-3-carboxamide is sourced from PubChem (CID 55872575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).