5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide

C25H26ClFN4O2 — CID 166810163

IUPAC5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C2CC3CC(O)C(c4ccccc4)C3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C25H26ClFN4O2/c1-31-24(28)22(25(33)29-16-7-8-19(27)18(26)12-16)23(30-31)15-9-14-11-20(32)21(17(14)10-15)13-5-3-2-4-6-13/h2-8,12,14-15,17,20-21,32H,9-11,28H2,1H3,(H,29,33)
InChIKeyUMYAMTHDXSONQK-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.71
Rot. Bonds4

About 5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 166810163) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
PubChem CID166810163
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C2CC3CC(O)C(c4ccccc4)C3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C25H26ClFN4O2/c1-31-24(28)22(25(33)29-16-7-8-19(27)18(26)12-16)23(30-31)15-9-14-11-20(32)21(17(14)10-15)13-5-3-2-4-6-13/h2-8,12,14-15,17,20-21,32H,9-11,28H2,1H3,(H,29,33)
InChIKeyUMYAMTHDXSONQK-UHFFFAOYSA-N
XLogP4.71
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 156897590
3-[(2R,3aR)-4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 167844725
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571
5-amino-3-[5-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 166593095
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 150816013
5-amino-3-[5-[benzenesulfonyl(difluoro)methyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 163875798
4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid
CID 166808577
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810036
5-amino-N-(3-chloro-4-fluorophenyl)-3-(4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide;5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-propan-2-yl-1,2,3,3a,4,6a-hexahydropentalen-2-yl)pyrazole-4-carboxamide
CID 175160678
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810079
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(3-methylsulfonylcyclopentyl)pyrazole-4-carboxamide
CID 175160533
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810032

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide (CID 166810163) is 5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide is Cn1nc(C2CC3CC(O)C(c4ccccc4)C3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is UMYAMTHDXSONQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c1-31-24(28)22(25(33)29-16-7-8-19(27)18(26)12-16)23(30-31)15-9-14-11-20(32)21(17(14)10-15)13-5-3-2-4-6-13/h2-8,12,14-15,17,20-21,32H,9-11,28H2,1H3,(H,29,33).
What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide?
5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 468.96 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166810163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).