3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide

C28H26ClN3O3 — CID 57190334

IUPAC3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide
SMILESCC(C)c1cc(NC(=O)n2cc(-c3ccccc3)c(-c3ccc(Cl)cc3)n2)cc2c1OC(C)(C)O2
InChIInChI=1S/C28H26ClN3O3/c1-17(2)22-14-21(15-24-26(22)35-28(3,4)34-24)30-27(33)32-16-23(18-8-6-5-7-9-18)25(31-32)19-10-12-20(29)13-11-19/h5-17H,1-4H3,(H,30,33)
InChIKeyGUDYTFFVECZFGY-UHFFFAOYSA-N
MW487.99 g/mol
LogP7.58
Rot. Bonds4

About 3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide

3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide (PubChem CID 57190334) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide
PubChem CID57190334
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC Name3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide
SMILESCC(C)c1cc(NC(=O)n2cc(-c3ccccc3)c(-c3ccc(Cl)cc3)n2)cc2c1OC(C)(C)O2
InChIInChI=1S/C28H26ClN3O3/c1-17(2)22-14-21(15-24-26(22)35-28(3,4)34-24)30-27(33)32-16-23(18-8-6-5-7-9-18)25(31-32)19-10-12-20(29)13-11-19/h5-17H,1-4H3,(H,30,33)
InChIKeyGUDYTFFVECZFGY-UHFFFAOYSA-N
XLogP7.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
CID 70409480
3-(4-chlorophenyl)-N-(2,2,3,3,7-pentafluoro-1-benzofuran-5-yl)-4-phenylpyrazole-1-carboxamide
CID 57065633
3,4-bis(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide
CID 56984935
3-(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-4-phenylpyrazole-1-carboxamide
CID 57319763
3-(4-chlorophenyl)-4-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-1-carboxamide
CID 57036576
3-(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57111578
N-[4-(4-chlorophenoxy)phenyl]-3-(4-fluorophenyl)-4-phenylpyrazole-1-carboxamide
CID 57211760
3-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)pyrazole-1-carboxamide
CID 56982754
3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57012967
3-(4-chlorophenyl)-4-phenyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide
CID 57078314
3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57227443
N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408101

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide (CID 57190334) is 3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide is CC(C)c1cc(NC(=O)n2cc(-c3ccccc3)c(-c3ccc(Cl)cc3)n2)cc2c1OC(C)(C)O2.
What is the InChIKey of 3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide?
The InChIKey is GUDYTFFVECZFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c1-17(2)22-14-21(15-24-26(22)35-28(3,4)34-24)30-27(33)32-16-23(18-8-6-5-7-9-18)25(31-32)19-10-12-20(29)13-11-19/h5-17H,1-4H3,(H,30,33).
What are the key properties of 3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide?
3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide has a molecular weight of 487.99 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenylpyrazole-1-carboxamide is sourced from PubChem (CID 57190334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).