5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline

C25H29ClF4N6O — CID 156897627

IUPAC5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline
SMILESC=Cc1c(C2CC3CC(O)(c4cn[nH]c4C(F)(F)F)CC3C2)nn(C)c1N.CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H22F3N5O.C7H7ClFN/c1-3-12-14(25-26(2)16(12)22)9-4-10-6-17(27,7-11(10)5-9)13-8-23-24-15(13)18(19,20)21;1-10-5-2-3-7(9)6(8)4-5/h3,8-11,27H,1,4-7,22H2,2H3,(H,23,24);2-4,10H,1H3
InChIKeyWTVITKSNRBASJP-UHFFFAOYSA-N
MW540.99 g/mol
LogP5.70
Rot. Bonds4

About 5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline

5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline (PubChem CID 156897627) has the molecular formula C25H29ClF4N6O and a molecular weight of 540.99 g/mol. Its IUPAC name is 5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline.

Molecular Properties

Compound Name5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline
PubChem CID156897627
Molecular FormulaC25H29ClF4N6O
Molecular Weight540.99 g/mol
Exact Mass540.20
IUPAC Name5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline
SMILESC=Cc1c(C2CC3CC(O)(c4cn[nH]c4C(F)(F)F)CC3C2)nn(C)c1N.CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H22F3N5O.C7H7ClFN/c1-3-12-14(25-26(2)16(12)22)9-4-10-6-17(27,7-11(10)5-9)13-8-23-24-15(13)18(19,20)21;1-10-5-2-3-7(9)6(8)4-5/h3,8-11,27H,1,4-7,22H2,2H3,(H,23,24);2-4,10H,1H3
InChIKeyWTVITKSNRBASJP-UHFFFAOYSA-N
XLogP5.70
TPSA104.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-[5-hydroxy-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline
CID 156897428
5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline
CID 156897485
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 156897504
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-[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
N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluoro-1H-pyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 156897760
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
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-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-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)-1-methyl-3-[5-(trifluoromethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 150816013
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline?
The IUPAC name of 5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline (CID 156897627) is 5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline.
What is the SMILES notation for 5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline?
The canonical SMILES for 5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline is C=Cc1c(C2CC3CC(O)(c4cn[nH]c4C(F)(F)F)CC3C2)nn(C)c1N.CNc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline?
The InChIKey is WTVITKSNRBASJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O.C7H7ClFN/c1-3-12-14(25-26(2)16(12)22)9-4-10-6-17(27,7-11(10)5-9)13-8-23-24-15(13)18(19,20)21;1-10-5-2-3-7(9)6(8)4-5/h3,8-11,27H,1,4-7,22H2,2H3,(H,23,24);2-4,10H,1H3.
What are the key properties of 5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline?
5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline has a molecular weight of 540.99 g/mol, XLogP of 5.70, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-4-ethenyl-1-methylpyrazol-3-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol;3-chloro-4-fluoro-N-methylaniline is sourced from PubChem (CID 156897627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).