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

C22H28ClFN4O3 — CID 167844725

IUPAC3-[(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
SMILESCC(C)C1(O)CC2C[C@@H](c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)C[C@H]2C1O
InChIInChI=1S/C22H28ClFN4O3/c1-10(2)22(31)9-12-6-11(7-14(12)19(22)29)18-17(20(25)28(3)27-18)21(30)26-13-4-5-16(24)15(23)8-13/h4-5,8,10-12,14,19,29,31H,6-7,9,25H2,1-3H3,(H,26,30)/t11-,12?,14-,19?,22?/m1/s1
InChIKeyTWYMUHMXYOADCF-GKZSOUEMSA-N
MW450.94 g/mol
LogP3.31
Rot. Bonds4

About 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

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 (PubChem CID 167844725) has the molecular formula C22H28ClFN4O3 and a molecular weight of 450.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID167844725
Molecular FormulaC22H28ClFN4O3
Molecular Weight450.94 g/mol
Exact Mass450.18
IUPAC Name3-[(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
SMILESCC(C)C1(O)CC2C[C@@H](c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)C[C@H]2C1O
InChIInChI=1S/C22H28ClFN4O3/c1-10(2)22(31)9-12-6-11(7-14(12)19(22)29)18-17(20(25)28(3)27-18)21(30)26-13-4-5-16(24)15(23)8-13/h4-5,8,10-12,14,19,29,31H,6-7,9,25H2,1-3H3,(H,26,30)/t11-,12?,14-,19?,22?/m1/s1
InChIKeyTWYMUHMXYOADCF-GKZSOUEMSA-N
XLogP3.31
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 166810163
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)-3-(4-hydroxy-5-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 156897590
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-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)-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
5-amino-3-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 156897540
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
3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 166793591
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1(O)CC2C[C@@H](c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)C[C@H]2C1O.
What is the InChIKey of 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?
The InChIKey is TWYMUHMXYOADCF-GKZSOUEMSA-N. The full InChI is InChI=1S/C22H28ClFN4O3/c1-10(2)22(31)9-12-6-11(7-14(12)19(22)29)18-17(20(25)28(3)27-18)21(30)26-13-4-5-16(24)15(23)8-13/h4-5,8,10-12,14,19,29,31H,6-7,9,25H2,1-3H3,(H,26,30)/t11-,12?,14-,19?,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 450.94 g/mol, XLogP of 3.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167844725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).